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

• ChemBase编号: 423866
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2/c1-32-22-5-3-2-4-19(22)10-13-29-23(31)21-16-24(21)11-14-30(15-12-24)17-18-6-8-20(9-7-18)25(26,27)28/h2-9,21H,10-17H2,1H3,(H,29,31)
• InChIKey: SQBBPLYRFCXOIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.633573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2989116
• LogD (pH = 7.4): 3.0275018
• Log P: 4.2611384
• 摩尔折射率: 118.7275 cm^3
• 极化性: 44.93076 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6