N-[3-(pyridin-4-yl)propyl]-6-[2-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 526825
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccccc1C(F)(F)F)NCCCc1ccncc1
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)19-6-2-1-5-18(19)22(32)30-14-9-23(10-15-30)16-20(23)21(31)29-11-3-4-17-7-12-28-13-8-17/h1-2,5-8,12-13,20H,3-4,9-11,14-16H2,(H,29,31)
• InChIKey: TTXGGRITFZNWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.437964
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.885601
• LogD (pH = 7.4): 3.0005584
• Log P: 3.0023017
• 摩尔折射率: 115.0375 cm^3
• 极化性: 42.907295 Å^3
• 极化表面积: 62.3 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: 1.7
• LOG S: -6.0
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6