6-methyl-1-(3-oxo-3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 340401
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C(CCN2C(=O)CCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C20H29N3O3/c1-16-6-4-8-19(25)22(16)15-11-20(26)23-13-3-2-7-17(23)10-14-21-12-5-9-18(21)24/h4,6,8,17H,2-3,5,7,9-15H2,1H3
• InChIKey: MTSPOOUCFWNUHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(3-oxo-3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-(3-oxo-3-{2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}propyl)pyridin-2-one
• 别名: 6-methyl-1-(3-oxo-3-{2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}propyl)-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24065061
• LogD (pH = 7.4): 0.240651
• Log P: 0.240651
• 摩尔折射率: 103.0239 cm^3
• 极化性: 38.5362 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 6