6,8-dimethyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 365936
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C21H28N2O2/c1-15-11-16(2)19-17(12-15)13-18(20(24)22-19)14-23-7-3-21(4-8-23)5-9-25-10-6-21/h11-13H,3-10,14H2,1-2H3,(H,22,24)
• InChIKey: SIKZGFJHJVMQQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,8-dimethyl-3-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}-1H-quinolin-2-one
• 别名: 6,8-dimethyl-3-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.025834
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.22938292
• LogD (pH = 7.4): 1.9884661
• Log P: 3.062427
• 摩尔折射率: 103.9352 cm^3
• 极化性: 38.859726 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.44
• 极化表面积: 45.33 Å^2
• 可自由旋转的化学键: 2