6-[4-(4-fluorophenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 432439
• 分子式: C28H28FN3O2
• 平均质量: 457.5392232
• 单一同位素质量: 457.21655537
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1ccc(c3ccc(cc3)F)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccc(cc1)F)NCCc1ccccn1
• InChI: InChI=1S/C28H28FN3O2/c29-23-10-8-21(9-11-23)20-4-6-22(7-5-20)27(34)32-17-13-28(14-18-32)19-25(28)26(33)31-16-12-24-3-1-2-15-30-24/h1-11,15,25H,12-14,16-19H2,(H,31,33)
• InChIKey: LNLYMGLHKDGJEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-fluorophenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(4-fluorophenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4'-fluoro-4-biphenylyl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.269292
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4556377
• LogD (pH = 7.4): 3.4990504
• Log P: 3.4996352
• 摩尔折射率: 129.2376 cm^3
• 极化性: 50.612926 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -7.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6