2-methyl-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 786737
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c3c(nccc3)c(cc1)C)CC2)C
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(c2c1cccn2)C
• InChI: InChI=1S/C21H27N3O/c1-16-5-6-17(18-4-3-11-22-20(16)18)14-24-12-9-21(10-13-24)8-7-19(25)23(2)15-21/h3-6,11H,7-10,12-15H2,1-2H3
• InChIKey: PQNWNQNPYOKNNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[(8-methylquinolin-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8826115
• LogD (pH = 7.4): 0.49195236
• Log P: 2.470262
• 摩尔折射率: 100.7253 cm^3
• 极化性: 40.280613 Å^3
• 极化表面积: 36.44 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: 2.28
• LOG S: -3.61
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2