8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 712676
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1cc3c(c(c1)OC)OCO3)CC2
• Canonical SMILES: COc1cc(CN2CCC3(CC2)C(CC(=O)N3C)C(=O)O)cc2c1OCO2
• InChI: InChI=1S/C19H24N2O6/c1-20-16(22)9-13(18(23)24)19(20)3-5-21(6-4-19)10-12-7-14(25-2)17-15(8-12)26-11-27-17/h7-8,13H,3-6,9-11H2,1-2H3,(H,23,24)
• InChIKey: OYYYCVNQSRAQJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6473098
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.557987
• LogD (pH = 7.4): -2.6510642
• Log P: -2.5577004
• 摩尔折射率: 95.4239 cm^3
• 极化性: 37.447346 Å^3
• 极化表面积: 88.54 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: 1
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 4