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

• ChemBase编号: 368202
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)Nc1ccccc1
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H30N4O3/c1-22-12-13-24(19(26)21-17-6-4-3-5-7-17)16-20(22)9-8-18(25)23(11-10-20)14-15-27-2/h3-7H,8-16H2,1-2H3,(H,21,26)
• InChIKey: CWVXXXAQWHIDHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.405611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5519212
• LogD (pH = 7.4): 0.15678863
• Log P: 0.6409442
• 摩尔折射率: 106.0955 cm^3
• 极化性: 40.42215 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.92
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4