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

• ChemBase编号: 315027
• 分子式: C24H27F3N2O3
• 平均质量: 448.4779896
• 单一同位素质量: 448.19737739
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(Cc1c(cc(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCC2(CC1)CC2C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N2O3/c1-32-19-6-5-17(21(30)12-19)15-29-9-7-23(8-10-29)13-20(23)22(31)28-14-16-3-2-4-18(11-16)24(25,26)27/h2-6,11-12,20,30H,7-10,13-15H2,1H3,(H,28,31)
• InChIKey: XKDAIHMHLNGHRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5162328
• LogD (pH = 7.4): 2.10215
• Log P: 2.8028314
• 摩尔折射率: 115.9534 cm^3
• 极化性: 43.74881 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.42
• LOG S: -4.4
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5