2-(cyclopentylmethyl)-6-methyl-1-(pyridin-3-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 768436
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(n(c(cc1=O)C)Cc1cnccc1)CC1CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=c1cc(C)n(c(c1C(=O)N1CCCC1)CC1CCCC1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c1-17-13-21(27)22(23(28)25-11-4-5-12-25)20(14-18-7-2-3-8-18)26(17)16-19-9-6-10-24-15-19/h6,9-10,13,15,18H,2-5,7-8,11-12,14,16H2,1H3
• InChIKey: NIKSCPKUZIZRLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopentylmethyl)-6-methyl-1-(pyridin-3-ylmethyl)-3-(pyrrolidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-(cyclopentylmethyl)-6-methyl-1-(pyridin-3-ylmethyl)-3-(pyrrolidine-1-carbonyl)pyridin-4-one
• 别名: 2-(cyclopentylmethyl)-6-methyl-1-(3-pyridinylmethyl)-3-(1-pyrrolidinylcarbonyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8728104
• LogD (pH = 7.4): 2.8806167
• Log P: 2.8807173
• 摩尔折射率: 113.3093 cm^3
• 极化性: 42.32157 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.38
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5