N-(3-chloro-4-methoxyphenyl)-6-(5-fluoro-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 374175
• 分子式: C24H23ClFN3O3
• 平均质量: 455.9091232
• 单一同位素质量: 455.14119751
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(C(=O)c1[nH]c3c(c1)cc(cc3)F)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C24H23ClFN3O3/c1-32-21-5-3-16(12-18(21)25)27-22(30)17-13-24(17)6-8-29(9-7-24)23(31)20-11-14-10-15(26)2-4-19(14)28-20/h2-5,10-12,17,28H,6-9,13H2,1H3,(H,27,30)
• InChIKey: YJDNEGNBXBDFOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-(5-fluoro-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-(5-fluoro-1H-indole-2-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-[(5-fluoro-1H-indol-2-yl)carbonyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.395224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5098295
• LogD (pH = 7.4): 3.5098257
• Log P: 3.5098295
• 摩尔折射率: 121.2589 cm^3
• 极化性: 46.523933 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -6.99
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 3