9-ethyl-1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

• ChemBase编号: 826975
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(C(=O)NCCc2ccccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H32N4O2/c1-3-24-14-12-21(11-9-19(24)26)17-25(16-15-23(21)2)20(27)22-13-10-18-7-5-4-6-8-18/h4-8H,3,9-17H2,1-2H3,(H,22,27)
• InChIKey: VJFCJCOJQMMLEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• IUPAC传统名: 9-ethyl-1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide
• 别名: 9-ethyl-1-methyl-10-oxo-N-(2-phenylethyl)-1,4,9-triazaspiro[5.6]dodecane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.553882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1611348
• LogD (pH = 7.4): 0.5500299
• Log P: 1.0402936
• 摩尔折射率: 107.6098 cm^3
• 极化性: 41.5726 Å^3
• 极化表面积: 55.89 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: 1
• Log P: 2.77
• LOG S: -4.28
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4