N-cyclohexyl-1-(2-methoxyethyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 330499
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(C(=O)N(Cc2ccncc2)C2CCCCC2)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O3/c1-26-12-11-22-15-17(13-19(22)24)20(25)23(18-5-3-2-4-6-18)14-16-7-9-21-10-8-16/h7-10,17-18H,2-6,11-15H2,1H3
• InChIKey: ZAOCYLLISJBTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1-(2-methoxyethyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-cyclohexyl-1-(2-methoxyethyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-cyclohexyl-1-(2-methoxyethyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8126229
• LogD (pH = 7.4): 0.9206044
• Log P: 0.922224
• 摩尔折射率: 99.3695 cm^3
• 极化性: 38.71194 Å^3
• 极化表面积: 62.74 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: 0
• Log P: 0.83
• LOG S: -1.23
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7