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

• ChemBase编号: 619087
• 分子式: C14H20N6O4
• 平均质量: 336.3464
• 单一同位素质量: 336.15460315
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C14H20N6O4/c1-18-12(22)8-10(13(23)24)14(18)3-6-19(7-4-14)11(21)2-5-20-9-15-16-17-20/h9-10H,2-8H2,1H3,(H,23,24)
• InChIKey: BMORYOJLSDNOHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -5.5645485
• Log P: -2.5087585
• 摩尔折射率: 94.5273 cm^3
• 极化性: 31.044777 Å^3
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.166774
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.8589437

Provided by Chembridge

• Log P: -1.2
• LOG S: -1.94
• 极化表面积: 121.52 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 7
• 质子供体: 1