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

• ChemBase编号: 570813
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)cccc1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H22N6O3/c1-23-11-18(10-14(23)17(26)27)6-8-24(9-7-18)16(25)13-5-3-2-4-12(13)15-19-21-22-20-15/h2-5,14H,6-11H2,1H3,(H,26,27)(H,19,20,21,22)
• InChIKey: SRJNWSUAHXVMEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.4226987
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2836547
• LogD (pH = 7.4): -3.7002318
• Log P: -2.1321237
• 摩尔折射率: 111.0575 cm^3
• 极化性: 37.551315 Å^3
• 极化表面积: 115.31 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: 2
• Log P: -0.83
• LOG S: -4.57
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 3