4,5,6-trimethyl-3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 627868
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1c(=O)[nH]c(c(c1C)C)C
• InChI: InChI=1S/C20H29N3O3/c1-13-14(2)18(19(25)21-15(13)3)20(26)23-11-7-16(8-12-23)6-10-22-9-4-5-17(22)24/h16H,4-12H2,1-3H3,(H,21,25)
• InChIKey: FUSFZBCRQNMNSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5,6-trimethyl-3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,5,6-trimethyl-3-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,5,6-trimethyl-3-({4-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• LogD (pH = 7.4): 0.24117874
• Log P: 0.24122888
• 摩尔折射率: 102.2319 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.285118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24122733

Provided by Chembridge

• Log P: 0.64
• LOG S: -2.37
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1