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

• ChemBase编号: 315954
• 分子式: C26H29F3N2O2
• 平均质量: 458.5158696
• 单一同位素质量: 458.21811284
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(C(=O)CCc1ccc(cc1)C)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCc1ccc(cc1)C)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H29F3N2O2/c1-18-6-8-19(9-7-18)10-11-23(32)31-14-12-25(13-15-31)16-22(25)24(33)30-17-20-4-2-3-5-21(20)26(27,28)29/h2-9,22H,10-17H2,1H3,(H,30,33)
• InChIKey: RAISBDAJAYXNQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.4248996
• LogD (pH = 7.4): 4.4248996
• Log P: 4.4248996
• 摩尔折射率: 121.532 cm^3
• 极化性: 45.719032 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.74
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6