N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 405752
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(cc2)C)C1)CC1CCCCC1
• Canonical SMILES: O=C1CC(CN1CC1CCCCC1)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C18H25N3O2/c1-13-7-8-15(10-19-13)18(23)20-16-9-17(22)21(12-16)11-14-5-3-2-4-6-14/h7-8,10,14,16H,2-6,9,11-12H2,1H3,(H,20,23)
• InChIKey: HWQVMAFBORGZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.227723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2898258
• LogD (pH = 7.4): 1.3188076
• Log P: 1.3191909
• 摩尔折射率: 88.3135 cm^3
• 极化性: 34.043495 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -3.63
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4