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

• ChemBase编号: 483242
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: n1nn(c(n1)C)CCCN1C(C(=O)O)CC2(C1)CCN(C(=O)C1CC1)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1CCCn1nnnc1C)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C18H28N6O3/c1-13-19-20-21-24(13)8-2-7-23-12-18(11-15(23)17(26)27)5-9-22(10-6-18)16(25)14-3-4-14/h14-15H,2-12H2,1H3,(H,26,27)
• InChIKey: BEFOOIGDVPIRLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2351605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0878644
• LogD (pH = 7.4): -3.0886767
• Log P: -3.0878737
• 摩尔折射率: 111.2957 cm^3
• 极化性: 37.700623 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.6
• LOG S: -4.81
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 6