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

• ChemBase编号: 851156
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C18H22N2O5/c1-19-16(21)9-13(17(22)23)18(19)4-6-20(7-5-18)10-12-2-3-14-15(8-12)25-11-24-14/h2-3,8,13H,4-7,9-11H2,1H3,(H,22,23)
• InChIKey: OXYHOCZOLGUOLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7447386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4044216
• LogD (pH = 7.4): -2.4626064
• Log P: -2.4020875
• 摩尔折射率: 88.9607 cm^3
• 极化性: 34.899025 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.73
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 3