N3-(1-benzylpyrrolidin-3-yl)-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 355547
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCN(C2)Cc2ccccc2)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C27H38N4O3/c1-19(2)10-12-28-26(33)23-17-31(14-20(3)4)18-24(25(23)32)27(34)29-22-11-13-30(16-22)15-21-8-6-5-7-9-21/h5-9,17-20,22H,10-16H2,1-4H3,(H,28,33)(H,29,34)
• InChIKey: WEVUKDLZBBWHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpyrrolidin-3-yl)-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpyrrolidin-3-yl)-N5-(3-methylbutyl)-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-1-isobutyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.994488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1464883
• LogD (pH = 7.4): 2.8128695
• Log P: 3.2112935
• 摩尔折射率: 135.8622 cm^3
• 极化性: 52.210876 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: 2.93
• LOG S: -6.16
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 8