2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxo-N-phenylacetamide

• ChemBase编号: 377025
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C(=O)(C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1)Nc1ccccc1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)C(=O)Nc2ccccc2)CCC1=O)C
• InChI: InChI=1S/C21H30N4O3/c1-23(2)14-15-25-16-21(9-8-18(25)26)10-12-24(13-11-21)20(28)19(27)22-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3,(H,22,27)
• InChIKey: PMTASURCTMCGHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}-2-oxo-N-phenylacetamide
• 别名: 2-{2-[2-(dimethylamino)ethyl]-3-oxo-2,9-diazaspiro[5.5]undec-9-yl}-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.2657585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1405194
• LogD (pH = 7.4): -0.38525826
• Log P: 0.7141477
• 摩尔折射率: 109.5127 cm^3
• 极化性: 41.64431 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.48
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5