2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 478987
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1c(cc2c(c1)OCO2)OC
• Canonical SMILES: COc1cc2OCOc2cc1CN1CC2(CC1C(=O)O)CCNCC2
• InChI: InChI=1S/C18H24N2O5/c1-23-14-7-16-15(24-11-25-16)6-12(14)9-20-10-18(2-4-19-5-3-18)8-13(20)17(21)22/h6-7,13,19H,2-5,8-11H2,1H3,(H,21,22)
• InChIKey: DBWSVJGWVGQWBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1496251
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.613739
• LogD (pH = 7.4): -3.0415156
• Log P: -1.5778122
• 摩尔折射率: 90.3016 cm^3
• 极化性: 35.870026 Å^3
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.09
• LOG S: -4.74
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 4