N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

• ChemBase编号: 749900
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)C1CNCC1)Cl)c1ccccc1
• Canonical SMILES: O=C(C1CNCC1)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O/c1-13-18-10-17(22)9-16(12-24-21(26)15-7-8-23-11-15)20(18)25-19(13)14-5-3-2-4-6-14/h2-6,9-10,15,23,25H,7-8,11-12H2,1H3,(H,24,26)
• InChIKey: WULDPTJJNHHDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.046236
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 0.2817017
• LogD (pH = 7.4): 0.65095985
• Log P: 3.516232
• 摩尔折射率: 105.598 cm^3
• 极化性: 43.19883 Å^3
• 极化表面积: 56.92 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: 2
• 质子供体: 3
• Log P: 3.63
• LOG S: -4.98
• 极化表面积: 56.92 Å^2
• 可自由旋转的化学键: 4