N5-(1-benzylpyrrolidin-3-yl)-1-cyclopentyl-N3,N3-diethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 425298
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC1CN(Cc2ccccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C27H36N4O3/c1-3-30(4-2)27(34)24-19-31(22-12-8-9-13-22)18-23(25(24)32)26(33)28-21-14-15-29(17-21)16-20-10-6-5-7-11-20/h5-7,10-11,18-19,21-22H,3-4,8-9,12-17H2,1-2H3,(H,28,33)
• InChIKey: FQTLMPFPLFPOKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.318453
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5832607
• LogD (pH = 7.4): 2.2496424
• Log P: 2.648066
• 摩尔折射率: 134.5029 cm^3
• 极化性: 51.48232 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.17
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 6