1-ethyl-4,6-dimethyl-3-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 452969
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)C(=O)N1CCN(CC1)CC(=O)N1CCCC1)C
• InChI: InChI=1S/C20H30N4O3/c1-4-24-16(3)13-15(2)18(20(24)27)19(26)23-11-9-21(10-12-23)14-17(25)22-7-5-6-8-22/h13H,4-12,14H2,1-3H3
• InChIKey: ICMBIMUHFCCZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4,6-dimethyl-3-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-4,6-dimethyl-3-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazine-1-carbonyl}pyridin-2-one
• 别名: 1-ethyl-4,6-dimethyl-3-{[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8854484
• LogD (pH = 7.4): -0.3710171
• Log P: -0.35825762
• 摩尔折射率: 106.7729 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 64.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.7
• 极化表面积: 65.86 Å^2
• 可自由旋转的化学键: 4