N-(3,5-dimethylphenyl)-6-[2-(2-methoxyphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 546918
• 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)Nc1cc(cc(c1)C)C)CCN(C(=O)COc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1OCC(=O)N1CCC2(CC1)CC2C(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C25H30N2O4/c1-17-12-18(2)14-19(13-17)26-24(29)20-15-25(20)8-10-27(11-9-25)23(28)16-31-22-7-5-4-6-21(22)30-3/h4-7,12-14,20H,8-11,15-16H2,1-3H3,(H,26,29)
• InChIKey: GUGYXNDRCWIHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-[2-(2-methoxyphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-[2-(2-methoxyphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-[(2-methoxyphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.040108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4338918
• LogD (pH = 7.4): 3.4338915
• Log P: 3.4338918
• 摩尔折射率: 120.6477 cm^3
• 极化性: 46.0127 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -5.34
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5