N-(2H-1,3-benzodioxol-5-yl)-6-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 376451
• 分子式: C23H26N2O6
• 平均质量: 426.46234
• 单一同位素质量: 426.17908656
• SMILES: C12(C(C1)C(=O)Nc1cc3c(OCO3)cc1)CCN(C(=O)C1=CC(=O)CC(O1)(C)C)CC2
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H26N2O6/c1-22(2)11-15(26)10-19(31-22)21(28)25-7-5-23(6-8-25)12-16(23)20(27)24-14-3-4-17-18(9-14)30-13-29-17/h3-4,9-10,16H,5-8,11-13H2,1-2H3,(H,24,27)
• InChIKey: RKUSVIJLUMREKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-yl)-6-(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-yl)-6-(6,6-dimethyl-4-oxo-5H-pyran-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-1,3-benzodioxol-5-yl-6-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.41277
• Log P: 1.4127702
• 摩尔折射率: 113.3372 cm^3
• 极化性: 43.071716 Å^3
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.031393
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4127694

Provided by Chembridge

• Log P: 1.7
• LOG S: -4.39
• 极化表面积: 94.17 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 1