2-(cyclopentylmethyl)-6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 760027
• 分子式: C25H38N4O3
• 平均质量: 442.59422
• 单一同位素质量: 442.2943911
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC1CCCC1)CCCN1CCCC1=O)C
• InChI: InChI=1S/C25H38N4O3/c1-19-17-22(30)24(25(32)28-15-13-26(2)14-16-28)21(18-20-7-3-4-8-20)29(19)12-6-11-27-10-5-9-23(27)31/h17,20H,3-16,18H2,1-2H3
• InChIKey: PWOAXTFZYCGBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-3-(4-methylpiperazine-1-carbonyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-6-methyl-3-[(4-methyl-1-piperazinyl)carbonyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.45143783
• LogD (pH = 7.4): 1.3116113
• Log P: 1.3477403
• 摩尔折射率: 129.4137 cm^3
• 极化性: 48.533424 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.0
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 7