1-(3-methylbutyl)-N3-(2-methylpropyl)-4-oxo-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 560982
• 分子式: C22H36N4O3
• 平均质量: 404.54624
• 单一同位素质量: 404.27874103
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCN1CCCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NCCN2CCCC2)c(=O)c(c1)C(=O)NCC(C)C)C
• InChI: InChI=1S/C22H36N4O3/c1-16(2)7-11-26-14-18(21(28)23-8-12-25-9-5-6-10-25)20(27)19(15-26)22(29)24-13-17(3)4/h14-17H,5-13H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: VRASNFPKURKKQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-N3-(2-methylpropyl)-4-oxo-N5-[2-(pyrrolidin-1-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(3-methylbutyl)-N3-(2-methylpropyl)-4-oxo-N5-[2-(pyrrolidin-1-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: N-isobutyl-1-(3-methylbutyl)-4-oxo-N'-[2-(1-pyrrolidinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.1444
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36509272
• LogD (pH = 7.4): 1.373031
• Log P: 1.9444159
• 摩尔折射率: 116.224 cm^3
• 极化性: 44.46544 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.83
• LOG S: -4.91
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8