N-(3-chloro-4-methoxyphenyl)-6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 338167
• 分子式: C26H36ClN3O4
• 平均质量: 490.03474
• 单一同位素质量: 489.23943433
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)C1(N3CCOCC3)CCCCC1)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)C1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C26H36ClN3O4/c1-33-22-6-5-19(17-21(22)27)28-23(31)20-18-25(20)9-11-29(12-10-25)24(32)26(7-3-2-4-8-26)30-13-15-34-16-14-30/h5-6,17,20H,2-4,7-16,18H2,1H3,(H,28,31)
• InChIKey: RPHWMSOIJHPRSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-[1-(morpholin-4-yl)cyclohexanecarbonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6683613
• LogD (pH = 7.4): 3.0439954
• Log P: 3.1946058
• 摩尔折射率: 132.9655 cm^3
• 极化性: 51.463223 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -3.91
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4