6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 404726
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C22H29N3O2/c1-16-4-5-20-18(13-16)14-19(22(27)23-20)15-24-10-6-17(7-11-24)8-12-25-9-2-3-21(25)26/h4-5,13-14,17H,2-3,6-12,15H2,1H3,(H,23,27)
• InChIKey: VWVHJLGJQASXCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)-1H-quinolin-2-one
• 别名: 6-methyl-3-({4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870967
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8925717
• LogD (pH = 7.4): 0.7537247
• Log P: 2.2420087
• 摩尔折射率: 110.2926 cm^3
• 极化性: 41.291016 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.53
• LOG S: -4.04
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5