1-methyl-8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 371231
• 分子式: C19H22N6O4
• 平均质量: 398.41578
• 单一同位素质量: 398.17025321
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1ccc(c3nn(nn3)C)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C19H22N6O4/c1-23-15(26)11-14(18(28)29)19(23)7-9-25(10-8-19)17(27)13-5-3-12(4-6-13)16-20-22-24(2)21-16/h3-6,14H,7-11H2,1-2H3,(H,28,29)
• InChIKey: JLSUINYCTRPYTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8439665
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4788696
• LogD (pH = 7.4): -3.0905983
• Log P: 0.18164209
• 摩尔折射率: 126.1011 cm^3
• 极化性: 39.044483 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.38
• LOG S: -3.09
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 3