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

• ChemBase编号: 449621
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@H]1NC(=O)CC1)Cl)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H20ClN3O2/c1-12-16-10-15(22)9-14(11-23-21(27)17-7-8-18(26)24-17)20(16)25-19(12)13-5-3-2-4-6-13/h2-6,9-10,17,25H,7-8,11H2,1H3,(H,23,27)(H,24,26)/t17-/m0/s1
• InChIKey: LMHZFMHTOGLYTD-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.88394
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.0349898
• LogD (pH = 7.4): 3.0348651
• Log P: 3.0349915
• 摩尔折射率: 105.3655 cm^3
• 极化性: 42.836277 Å^3
• 极化表面积: 73.99 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: 3.36
• LOG S: -4.34
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4