6-[3-(2-fluorophenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 607731
• 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)c1cc(c3c(F)cccc3)ccc1)CC2
• Canonical SMILES: O=C(c1cccc(c1)c1ccccc1F)N1CCC2(CC1)CC2C(=O)NCCc1ccccn1
• InChI: InChI=1S/C28H28FN3O2/c29-25-10-2-1-9-23(25)20-6-5-7-21(18-20)27(34)32-16-12-28(13-17-32)19-24(28)26(33)31-15-11-22-8-3-4-14-30-22/h1-10,14,18,24H,11-13,15-17,19H2,(H,31,33)
• InChIKey: GRCPBQKHIZOFPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(2-fluorophenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[3-(2-fluorophenyl)benzoyl]-N-[2-(pyridin-2-yl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(2'-fluoro-3-biphenylyl)carbonyl]-N-[2-(2-pyridinyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.360336
• 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: 50.61949 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: -7.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6