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

• ChemBase编号: 388355
• 分子式: C29H30FN3O2
• 平均质量: 471.5658032
• 单一同位素质量: 471.23220544
• SMILES: C12(C(C1)C(=O)NCCCc1ccncc1)CCN(C(=O)c1ccc(c3ccc(cc3)F)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccc(cc1)F)NCCCc1ccncc1
• InChI: InChI=1S/C29H30FN3O2/c30-25-9-7-23(8-10-25)22-3-5-24(6-4-22)28(35)33-18-13-29(14-19-33)20-26(29)27(34)32-15-1-2-21-11-16-31-17-12-21/h3-12,16-17,26H,1-2,13-15,18-20H2,(H,32,34)
• InChIKey: OBRMLILVSDDVQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-fluorophenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[4-(4-fluorophenyl)benzoyl]-N-[3-(pyridin-4-yl)propyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-[(4'-fluoro-4-biphenylyl)carbonyl]-N-[3-(4-pyridinyl)propyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.335476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7976797
• LogD (pH = 7.4): 3.9126372
• Log P: 3.9143806
• 摩尔折射率: 134.4164 cm^3
• 极化性: 52.455315 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: 2.73
• LOG S: -7.3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7