CC(C)(C)CC1C(C(C(N1)C(=O)O)C2=C(C(=CC=C2)Cl)F)(C#N)C3=C(C=C(C=C3)Cl)F
名称: 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
SMILES: CC(C)(C)CC1C(C(C(N1)C(=O)O)C2=C(C(=CC=C2)Cl)F)(C#N)C3=C(C=C(C=C3)Cl)F

Molecular Processing

Molecular formula
C23H22Cl2F2N2O2
Molecular weight
467.34
Exact mass
466.1026
XLogP
5.68
TPSA
73.12
H-bond donors
2
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
31
Rings
3
Aromatic rings
2
Saturated rings
1
Aliphatic rings
1
Stereo centers
4
Undefined stereo
4
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.391
Molar refractivity
115.27

Supplementary Information

InChIKey: IIEWBFYJGJATRB-UHFFFAOYSA-N
同義語
SCHEMBL445283SCHEMBL29477217IIEWBFYJGJATRB-UHFFFAOYSA-NPD1959263-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acidrac (2R,3S,4R,5S)-3-(3-Chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acidrac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acidrac-(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxylic acidracemic-(2r,3s,4r,5s)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-neopentylpyrrolidine-2-carboxylic acid
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