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

• ChemBase编号: 357580
• 分子式: C25H29F3N2O
• 平均质量: 430.5057696
• 单一同位素质量: 430.22319822
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(CC2)CCCc1ccccc1
• Canonical SMILES: O=C(C1CC21CCN(CC2)CCCc1ccccc1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O/c26-25(27,28)21-11-5-4-10-20(21)18-29-23(31)22-17-24(22)12-15-30(16-13-24)14-6-9-19-7-2-1-3-8-19/h1-5,7-8,10-11,22H,6,9,12-18H2,(H,29,31)
• InChIKey: WLJQAUZVKGOEJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.114363
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5054822
• LogD (pH = 7.4): 2.8644567
• Log P: 4.8633785
• 摩尔折射率: 116.8653 cm^3
• 极化性: 44.14914 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.51
• LOG S: -5.59
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7