1-methyl-3-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 686123
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN1CC2(CN(CC2)C)CCC1
• Canonical SMILES: CN1CCC2(C1)CCCN(C2)Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C20H27N3O/c1-21-11-9-20(14-21)8-5-10-23(15-20)13-17-12-16-6-3-4-7-18(16)22(2)19(17)24/h3-4,6-7,12H,5,8-11,13-15H2,1-2H3
• InChIKey: YIGAORBMVJKRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-methyl-3-({2-methyl-2,7-diazaspiro[4.5]decan-7-yl}methyl)quinolin-2-one
• 别名: 1-methyl-3-[(2-methyl-2,7-diazaspiro[4.5]dec-7-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4708366
• LogD (pH = 7.4): -0.8263459
• Log P: 1.8325166
• 摩尔折射率: 99.0353 cm^3
• 极化性: 38.020027 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 2.77
• LOG S: -3.94
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2