1-methyl-3-({3-oxo-2-azaspiro[4.4]nonan-2-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 341718
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1C(=O)CC2(C1)CCCC2
• Canonical SMILES: O=C1CC2(CN1Cc1cc3ccccc3n(c1=O)C)CCCC2
• InChI: InChI=1S/C19H22N2O2/c1-20-16-7-3-2-6-14(16)10-15(18(20)23)12-21-13-19(11-17(21)22)8-4-5-9-19/h2-3,6-7,10H,4-5,8-9,11-13H2,1H3
• InChIKey: CEHRMYGWDIJLFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({3-oxo-2-azaspiro[4.4]nonan-2-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-({3-oxo-2-azaspiro[4.4]nonan-2-yl}methyl)quinolin-2-one
• 别名: 1-methyl-3-[(3-oxo-2-azaspiro[4.4]non-2-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9070162
• LogD (pH = 7.4): 1.9070166
• Log P: 1.9070166
• 摩尔折射率: 89.6897 cm^3
• 极化性: 34.31497 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.81
• LOG S: -3.86
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2