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

• ChemBase编号: 781262
• 分子式: C17H28N6O3
• 平均质量: 364.44262
• 单一同位素质量: 364.22228879
• SMILES: n1nn(cn1)CCCC(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H28N6O3/c1-2-7-22-12-17(11-14(22)16(25)26)5-9-21(10-6-17)15(24)4-3-8-23-13-18-19-20-23/h13-14H,2-12H2,1H3,(H,25,26)
• InChIKey: DTABMCZIMRPDRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.6671766
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.772874
• LogD (pH = 7.4): -2.7730505
• Log P: -2.772844
• 摩尔折射率: 108.7273 cm^3
• 极化性: 36.73649 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -4.24
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 7