C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(Br)ccc21
名称: (2R,3S)-3-amino-1-[[(1S,3R)-6-bromo-3-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]amino]-4-(3,5-difluorophenyl)butan-2-ol
SMILES: C=CCO[C@@H]1C[C@H](NC[C@@H](O)[C@@H](N)Cc2cc(F)cc(F)c2)c2cc(Br)ccc21

Molecular Processing

Molecular formula
C22H25BrF2N2O2
Molecular weight
467.35
Exact mass
466.1067
XLogP
3.94
TPSA
67.51
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
9
Heavy atoms
29
Rings
3
Aromatic rings
2
Saturated rings
0
Aliphatic rings
1
Stereo centers
4
Undefined stereo
0
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.364
Molar refractivity
112.44

Supplementary Information

InChIKey: PKMAOWDGQDTOBL-FNAHDJPLSA-N
同義語
SCHEMBL2980797PKMAOWDGQDTOBL-FNAHDJPLSA-N(2R,3S)-1-((1S,3R)-3-(Allyloxy)-6-bromo-2,3-dihydro-1H-inden-1-ylamino)-3-amino-4-(3,5-difluorophenyl)butan-2-ol
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