N-[2-(3-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 509920
• 分子式: C25H27F3N2O3
• 平均质量: 460.4886896
• 单一同位素质量: 460.19737739
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H27F3N2O3/c1-33-20-4-2-3-17(15-20)9-12-29-22(31)21-16-24(21)10-13-30(14-11-24)23(32)18-5-7-19(8-6-18)25(26,27)28/h2-8,15,21H,9-14,16H2,1H3,(H,29,31)
• InChIKey: CJKHNSHOIZMSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(3-methoxyphenyl)ethyl]-6-[4-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.358251
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6177337
• LogD (pH = 7.4): 3.6177342
• Log P: 3.6177342
• 摩尔折射率: 119.0566 cm^3
• 极化性: 44.48007 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.68
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5