N-(3-chloro-4-methoxyphenyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 465018
• 分子式: C23H24ClF3N2O2
• 平均质量: 452.8970696
• 单一同位素质量: 452.14784036
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(Cc1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: COc1ccc(cc1Cl)NC(=O)C1CC21CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O2/c1-31-20-7-6-16(12-19(20)24)28-21(30)18-13-22(18)8-10-29(11-9-22)14-15-4-2-3-5-17(15)23(25,26)27/h2-7,12,18H,8-11,13-14H2,1H3,(H,28,30)
• InChIKey: CTNDNSQHLUOFKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.475601
• LogD (pH = 7.4): 4.2296405
• Log P: 4.8696175
• 摩尔折射率: 115.7231 cm^3
• 极化性: 43.210682 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.95
• LOG S: -5.59
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4