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

• ChemBase编号: 558051
• 分子式: C20H24N2O6
• 平均质量: 388.41436
• 单一同位素质量: 388.1634365
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N2O6/c1-21-18(24)11-14(19(25)26)20(21)6-8-22(9-7-20)17(23)5-3-13-2-4-15-16(10-13)28-12-27-15/h2,4,10,14H,3,5-9,11-12H2,1H3,(H,25,26)
• InChIKey: WMVKWSHGWYPLIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.21
• 极化表面积: 96.38 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.246431
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.172519
• LogD (pH = 7.4): -2.8990061
• Log P: 0.10232987
• 摩尔折射率: 97.9422 cm^3
• 极化性: 38.31166 Å^3
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 4