N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 544512
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)CC(C(=O)NCC2(N(CC)C)CCCCC2)C1)Cc1cnccc1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C21H32N4O2/c1-3-24(2)21(9-5-4-6-10-21)16-23-20(27)18-12-19(26)25(15-18)14-17-8-7-11-22-13-17/h7-8,11,13,18H,3-6,9-10,12,14-16H2,1-2H3,(H,23,27)
• InChIKey: UYXPPBOGGDSDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.621153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.459606
• LogD (pH = 7.4): -1.2907134
• Log P: 1.0447446
• 摩尔折射率: 106.0866 cm^3
• 极化性: 41.377247 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7