4-(1H-imidazol-2-ylmethyl)-9-(2-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 603835
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC2(N(CCN(C2)Cc2ncc[nH]2)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC2(CC1)CN(CCN2C)Cc1ncc[nH]1
• InChI: InChI=1S/C21H29N5O2/c1-24-13-14-25(15-19-22-9-10-23-19)16-21(24)7-11-26(12-8-21)20(27)17-5-3-4-6-18(17)28-2/h3-6,9-10H,7-8,11-16H2,1-2H3,(H,22,23)
• InChIKey: ASHULXORCUGLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-(1H-imidazol-2-ylmethyl)-9-(2-methoxybenzoyl)-1-methyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 12.61846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.553278
• LogD (pH = 7.4): -0.32961363
• Log P: 0.5904309
• 摩尔折射率: 109.6782 cm^3
• 极化性: 42.09872 Å^3
• 极化表面积: 64.7 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.52
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4