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

• ChemBase编号: 771459
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(c2nn[nH]n2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)c1n[nH]nn1)C
• InChI: InChI=1S/C18H22N6O3/c1-23-15(25)10-14(17(26)27)18(23)6-8-24(9-7-18)11-12-2-4-13(5-3-12)16-19-21-22-20-16/h2-5,14H,6-11H2,1H3,(H,26,27)(H,19,20,21,22)
• InChIKey: NIBZTMZAPRELIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.764501
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3070436
• LogD (pH = 7.4): -2.5873013
• Log P: -2.3135586
• 摩尔折射率: 110.556 cm^3
• 极化性: 37.74736 Å^3
• 极化表面积: 115.31 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: 7
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.54
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 4