(2S)-N-(3-chloro-2,6-dimethylphenyl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide

• ChemBase编号: 819091
• 分子式: C19H26ClN3O2
• 平均质量: 363.88164
• 单一同位素质量: 363.17135477
• SMILES: C(=O)(N1[C@H](C(=O)N2CCCCC2)CCC1)Nc1c(c(ccc1C)Cl)C
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)N1CCCCC1)Nc1c(C)ccc(c1C)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-13-8-9-15(20)14(2)17(13)21-19(25)23-12-6-7-16(23)18(24)22-10-4-3-5-11-22/h8-9,16H,3-7,10-12H2,1-2H3,(H,21,25)/t16-/m0/s1
• InChIKey: WLCPVKDNJULQSS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(3-chloro-2,6-dimethylphenyl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-(3-chloro-2,6-dimethylphenyl)-2-(piperidine-1-carbonyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-(3-chloro-2,6-dimethylphenyl)-2-(piperidin-1-ylcarbonyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.384194
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.542163
• LogD (pH = 7.4): 3.5421624
• Log P: 3.542163
• 摩尔折射率: 101.4068 cm^3
• 极化性: 38.0819 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.73
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2