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

• ChemBase编号: 794934
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCCN1C(=O)CCC1)CC1CCCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C1CCCN1CCCn1c(C)cc(=O)c(c1CC1CCCC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H37N3O3/c1-19-17-22(29)24(25(31)27-12-5-2-6-13-27)21(18-20-9-3-4-10-20)28(19)16-8-15-26-14-7-11-23(26)30/h17,20H,2-16,18H2,1H3
• InChIKey: RDNRBVDGDFKPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3509855
• LogD (pH = 7.4): 2.350987
• Log P: 2.350987
• 摩尔折射率: 125.5056 cm^3
• 极化性: 47.005203 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.77
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 7