2-[2-(dimethylamino)ethyl]-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 763195
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)N(c1ccccc1)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)N(c2ccccc2)C)CCC1=O)C
• InChI: InChI=1S/C21H32N4O2/c1-22(2)15-16-25-17-21(10-9-19(25)26)11-13-24(14-12-21)20(27)23(3)18-7-5-4-6-8-18/h4-8H,9-17H2,1-3H3
• InChIKey: FIMXBEXDWIBYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-[2-(dimethylamino)ethyl]-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7626603
• LogD (pH = 7.4): -0.007346512
• Log P: 1.0920167
• 摩尔折射率: 107.6882 cm^3
• 极化性: 41.5601 Å^3
• 极化表面积: 47.1 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: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.71
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4