N-(3-chloro-4-methoxyphenyl)-6-[2-(4-methylphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 378630
• 分子式: C24H27ClN2O4
• 平均质量: 442.93518
• 单一同位素质量: 442.16593503
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)COc1ccc(cc1)C)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C24H27ClN2O4/c1-16-3-6-18(7-4-16)31-15-22(28)27-11-9-24(10-12-27)14-19(24)23(29)26-17-5-8-21(30-2)20(25)13-17/h3-8,13,19H,9-12,14-15H2,1-2H3,(H,26,29)
• InChIKey: QGDXMTAESVUKOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-[2-(4-methylphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-[2-(4-methylphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-[(4-methylphenoxy)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.223085
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.524515
• LogD (pH = 7.4): 3.524515
• Log P: 3.524515
• 摩尔折射率: 120.4113 cm^3
• 极化性: 46.153664 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: 3.56
• LOG S: -5.57
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5