N3-(1-benzylpyrrolidin-3-yl)-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 550628
• 分子式: C28H32N4O3
• 平均质量: 472.57868
• 单一同位素质量: 472.2474409
• SMILES: c1(c(=O)c(cn(c1)CCCc1ccccc1)C(=O)NC)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCCc2ccccc2)cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O3/c1-29-27(34)24-19-31(15-8-13-21-9-4-2-5-10-21)20-25(26(24)33)28(35)30-23-14-16-32(18-23)17-22-11-6-3-7-12-22/h2-7,9-12,19-20,23H,8,13-18H2,1H3,(H,29,34)(H,30,35)
• InChIKey: WJFJCRTZXBTUJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpyrrolidin-3-yl)-N5-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpyrrolidin-3-yl)-N5-methyl-4-oxo-1-(3-phenylpropyl)pyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-N'-methyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.961645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.74897015
• LogD (pH = 7.4): 2.4153514
• Log P: 2.813775
• 摩尔折射率: 137.6644 cm^3
• 极化性: 52.522346 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.96
• LOG S: -6.27
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 9