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

• ChemBase编号: 653065
• 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)NCc1c(C(F)(F)F)cccc1)CCN(Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(c(c1)Cl)O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H24ClF3N2O2/c24-19-11-15(5-6-20(19)30)14-29-9-7-22(8-10-29)12-18(22)21(31)28-13-16-3-1-2-4-17(16)23(25,26)27/h1-6,11,18,30H,7-10,12-14H2,(H,28,31)
• InChIKey: CTIKTVNABLSNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.278023
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2388291
• LogD (pH = 7.4): 3.734669
• Log P: 3.8022153
• 摩尔折射率: 114.295 cm^3
• 极化性: 43.149086 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 4.0
• LOG S: -4.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5