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

• ChemBase编号: 697696
• 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)CC(C)C)C(=O)NCCC(C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCN2CCCC2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C22H36N4O3/c1-16(2)7-8-23-21(28)18-14-26(13-17(3)4)15-19(20(18)27)22(29)24-9-12-25-10-5-6-11-25/h14-17H,5-13H2,1-4H3,(H,23,28)(H,24,29)
• InChIKey: YEUDUPSNZCBBMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.03929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3650926
• LogD (pH = 7.4): 1.3730309
• 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: -4.76
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8