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

• ChemBase编号: 349520
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: C12(C(C1)C(=O)NCCCc1ccccc1)CCN(C(=O)c1ccc(C(F)(F)F)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)C(F)(F)F)NCCCc1ccccc1
• InChI: InChI=1S/C25H27F3N2O2/c26-25(27,28)20-10-8-19(9-11-20)23(32)30-15-12-24(13-16-30)17-21(24)22(31)29-14-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2,(H,29,31)
• InChIKey: PVCMPZLVLVMKHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.570141
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2199736
• LogD (pH = 7.4): 4.219974
• Log P: 4.219974
• 摩尔折射率: 117.1944 cm^3
• 极化性: 43.757717 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: 3.2
• LOG S: -7.25
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6