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

• ChemBase编号: 325665
• 分子式: C23H25F3N2O
• 平均质量: 402.4526096
• 单一同位素质量: 402.19189809
• SMILES: C12(C(C1)C(=O)NCc1ccccc1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C(F)(F)F)NCc1ccccc1
• InChI: InChI=1S/C23H25F3N2O/c24-23(25,26)19-8-6-18(7-9-19)16-28-12-10-22(11-13-28)14-20(22)21(29)27-15-17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H,27,29)
• InChIKey: BCXYEJFYBVWXTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.604115
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1679217
• LogD (pH = 7.4): 2.8965118
• Log P: 4.1301484
• 摩尔折射率: 107.5093 cm^3
• 极化性: 40.55399 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.9
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5