1-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 657345
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(CC(=O)N2CCC3(CC2)OCCCC3OC)C(=O)CCc2c1cccc2
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C21H28N2O4/c1-26-18-7-4-14-27-21(18)10-12-22(13-11-21)20(25)15-23-17-6-3-2-5-16(17)8-9-19(23)24/h2-3,5-6,18H,4,7-15H2,1H3
• InChIKey: CCCAVJPAIBYDFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-(2-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-3,4-dihydroquinolin-2-one
• 别名: 1-[2-(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)-2-oxoethyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 16.282887
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8026216
• LogD (pH = 7.4): 0.8026216
• Log P: 0.8026216
• 摩尔折射率: 101.6218 cm^3
• 极化性: 39.569874 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.87
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3