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

• ChemBase编号: 414048
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C1(C(=O)N(C2CCCCC2)CCO)CN(C(=O)C1)Cc1ccncc1
• Canonical SMILES: OCCN(C(=O)C1CC(=O)N(C1)Cc1ccncc1)C1CCCCC1
• InChI: InChI=1S/C19H27N3O3/c23-11-10-22(17-4-2-1-3-5-17)19(25)16-12-18(24)21(14-16)13-15-6-8-20-9-7-15/h6-9,16-17,23H,1-5,10-14H2
• InChIKey: XHJKNPUOVTWDHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16949312
• LogD (pH = 7.4): 0.27747786
• Log P: 0.27909747
• 摩尔折射率: 94.6183 cm^3
• 极化性: 36.803223 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.79
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 6