1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 730163
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)CCN1CCCC1=O)Cn1c(=O)ccc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c26-20-6-3-12-23(20)13-9-17-10-14-24(15-11-17)22(28)16-25-19-5-2-1-4-18(19)7-8-21(25)27/h1-2,4-5,7-8,17H,3,6,9-16H2
• InChIKey: KKCOMXPHECCGEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)quinolin-2-one
• 别名: 1-(2-oxo-2-{4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}ethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.272345
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.88752025
• LogD (pH = 7.4): 0.8875203
• Log P: 0.8875204
• 摩尔折射率: 108.2089 cm^3
• 极化性: 41.056324 Å^3
• 极化表面积: 60.93 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: 1.54
• LOG S: -3.3
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5