N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 793120
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(C1N(CC2(C1)CCNCC2)C)N(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)C1CC2(CN1C)CCNCC2)C
• InChI: InChI=1S/C22H30N4O2/c1-25(14-16-6-7-19(28-3)20-17(16)5-4-10-24-20)21(27)18-13-22(15-26(18)2)8-11-23-12-9-22/h4-7,10,18,23H,8-9,11-15H2,1-3H3
• InChIKey: PVNSIYIFDMUIDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(8-methoxy-5-quinolinyl)methyl]-N,2-dimethyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.896596
• LogD (pH = 7.4): -2.6796324
• Log P: 1.253802
• 摩尔折射率: 110.0716 cm^3
• 极化性: 44.38061 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.65
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4