2-(cyclopentylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 634702
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: c1(c(n(c(cc1=O)C)C)CC1CCCC1)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1c(=O)cc(n(c1CC1CCCC1)C)C)(C)C)C
• InChI: InChI=1S/C21H35N3O2/c1-15-11-18(25)19(17(24(15)6)12-16-9-7-8-10-16)20(26)22-13-21(2,3)14-23(4)5/h11,16H,7-10,12-14H2,1-6H3,(H,22,26)
• InChIKey: LWJNZLMSLMHZOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,6-dimethyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,6-dimethyl-4-oxopyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.733718
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17427434
• LogD (pH = 7.4): 1.5521266
• Log P: 2.7947226
• 摩尔折射率: 110.0597 cm^3
• 极化性: 41.410618 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.17
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6