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

• ChemBase编号: 859809
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)NCC1(CCNC1)O
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)NCC1(O)CNCC1
• InChI: InChI=1S/C20H20ClN3O2/c21-14-6-7-16-15(10-14)17(13-4-2-1-3-5-13)18(24-16)19(25)23-12-20(26)8-9-22-11-20/h1-7,10,22,24,26H,8-9,11-12H2,(H,23,25)
• InChIKey: BNQYKBOUNMDHMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.31261
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -1.0982709
• LogD (pH = 7.4): -0.6913246
• Log P: 2.0095744
• 摩尔折射率: 102.411 cm^3
• 极化性: 41.82418 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.04
• LOG S: -4.49
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 4