(3S,4S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)-4-hydroxypyrrolidine-1-carboxamide

• ChemBase ID: 674552
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: N1(C(=O)Nc2ccc(c3nc4c([nH]3)cccc4)cc2)C[C@@H]([C@H](C1)O)N(C)C
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H23N5O2/c1-24(2)17-11-25(12-18(17)26)20(27)21-14-9-7-13(8-10-14)19-22-15-5-3-4-6-16(15)23-19/h3-10,17-18,26H,11-12H2,1-2H3,(H,21,27)(H,22,23)/t17-,18-/m0/s1
• InChIKey: NLJGSPKZWOMUGV-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)-4-hydroxypyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)-4-hydroxypyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(dimethylamino)-4-hydroxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504588
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9363745
• LogD (pH = 7.4): 0.99068815
• Log P: 1.9123429
• Molar Refractivity: 115.086 cm^3
• Polarizability: 41.55707 Å^3
• Polar Surface Area: 84.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.92
• LOG S: -2.65
• Polar Surface Area: 84.49 Å^2
• Rotatable Bonds: 3