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

• ChemBase编号: 674552
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S,4S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)-4-hydroxypyrrolidine-1-carboxamide
• IUPAC传统名: (3S,4S)-N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-3-(dimethylamino)-4-hydroxypyrrolidine-1-carboxamide
• 别名: (3S*,4S*)-N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(dimethylamino)-4-hydroxypyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.504588
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9363745
• LogD (pH = 7.4): 0.99068815
• Log P: 1.9123429
• 摩尔折射率: 115.086 cm^3
• 极化性: 41.55707 Å^3
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 3