N-(3-fluorophenyl)-6-[4-(furan-2-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 411948
• 分子式: C25H23FN2O3
• 平均质量: 418.4601232
• 单一同位素质量: 418.16927083
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(C(=O)c1ccc(c3occc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1ccc(cc1)c1ccco1)Nc1cccc(c1)F
• InChI: InChI=1S/C25H23FN2O3/c26-19-3-1-4-20(15-19)27-23(29)21-16-25(21)10-12-28(13-11-25)24(30)18-8-6-17(7-9-18)22-5-2-14-31-22/h1-9,14-15,21H,10-13,16H2,(H,27,29)
• InChIKey: JJRABLLHCAGBGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-fluorophenyl)-6-[4-(furan-2-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-fluorophenyl)-6-[4-(furan-2-yl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-fluorophenyl)-6-[4-(2-furyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.476309
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7521648
• LogD (pH = 7.4): 3.7521646
• Log P: 3.752165
• 摩尔折射率: 116.554 cm^3
• 极化性: 44.693058 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.03
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4