6-[3-(3,4-dimethoxyphenyl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 622615
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: C12(C(C1)C(=O)Nc1ccccc1)CCN(C(=O)CCc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(CCC(=O)N2CCC3(CC2)CC3C(=O)Nc2ccccc2)ccc1OC
• InChI: InChI=1S/C25H30N2O4/c1-30-21-10-8-18(16-22(21)31-2)9-11-23(28)27-14-12-25(13-15-27)17-20(25)24(29)26-19-6-4-3-5-7-19/h3-8,10,16,20H,9,11-15,17H2,1-2H3,(H,26,29)
• InChIKey: FBMQUMDYYGVLOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3,4-dimethoxyphenyl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(3,4-dimethoxyphenyl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[3-(3,4-dimethoxyphenyl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.012866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0113826
• LogD (pH = 7.4): 3.0113826
• Log P: 3.0113826
• 摩尔折射率: 120.3893 cm^3
• 极化性: 46.16408 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -5.17
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5