2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 614743
• 分子式: C26H42N4O3
• 平均质量: 458.63668
• 单一同位素质量: 458.32569122
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)NCCN(CC)CC
• Canonical SMILES: CCN(CCNC(=O)c1c(=O)cc(n(c1CC1CCCC1)CCCN1CCCC1=O)C)CC
• InChI: InChI=1S/C26H42N4O3/c1-4-28(5-2)17-13-27-26(33)25-22(19-21-10-6-7-11-21)30(20(3)18-23(25)31)16-9-15-29-14-8-12-24(29)32/h18,21H,4-17,19H2,1-3H3,(H,27,33)
• InChIKey: DLBBIVUQOVHKBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-6-methyl-4-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
• 别名: 2-(cyclopentylmethyl)-N-[2-(diethylamino)ethyl]-6-methyl-4-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.431221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.749307
• LogD (pH = 7.4): 1.0193039
• Log P: 2.009205
• 摩尔折射率: 135.9832 cm^3
• 极化性: 51.099506 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.76
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 9