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

• ChemBase编号: 546136
• 分子式: C17H32N4O3
• 平均质量: 340.46098
• 单一同位素质量: 340.2474409
• SMILES: C(=O)(N1CC2(N(CC1)C)CCN(C(=O)CC2)CCOC)NC(C)C
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)C(=O)NC(C)C
• InChI: InChI=1S/C17H32N4O3/c1-14(2)18-16(23)21-10-9-19(3)17(13-21)6-5-15(22)20(8-7-17)11-12-24-4/h14H,5-13H2,1-4H3,(H,18,23)
• InChIKey: MFVKLMHMCYRHEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.345874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8046691
• LogD (pH = 7.4): -1.0935044
• Log P: -0.60324126
• 摩尔折射率: 93.7045 cm^3
• 极化性: 36.381916 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: 0.93
• LOG S: -2.48
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4