5-chloro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 558353
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N[C@H]1[C@@H](CNC1)O
• Canonical SMILES: O[C@@H]1CNC[C@H]1NC(=O)c1[nH]c2c(c1c1ccccc1)cc(cc2)Cl
• InChI: InChI=1S/C19H18ClN3O2/c20-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)18(22-14)19(25)23-15-9-21-10-16(15)24/h1-8,15-16,21-22,24H,9-10H2,(H,23,25)/t15-,16-/m1/s1
• InChIKey: JCGZUVOOKUOQMR-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-[(3R*,4R*)-4-hydroxy-3-pyrrolidinyl]-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.304222
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -0.9840012
• LogD (pH = 7.4): -0.030214917
• Log P: 2.2110991
• 摩尔折射率: 97.3262 cm^3
• 极化性: 39.979317 Å^3
• 极化表面积: 77.15 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: 3
• 质子供体: 4
• Log P: 2.77
• LOG S: -4.16
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 3