N-(3-fluorophenyl)-6-{[4-(furan-2-yl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 336077
• 分子式: C25H25FN2O2
• 平均质量: 404.4766032
• 单一同位素质量: 404.19000627
• SMILES: C12(C(C1)C(=O)Nc1cc(F)ccc1)CCN(Cc1ccc(c3occc3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1ccc(cc1)c1ccco1)Nc1cccc(c1)F
• InChI: InChI=1S/C25H25FN2O2/c26-20-3-1-4-21(15-20)27-24(29)22-16-25(22)10-12-28(13-11-25)17-18-6-8-19(9-7-18)23-5-2-14-30-23/h1-9,14-15,22H,10-13,16-17H2,(H,27,29)
• InChIKey: DZZTUKYFNHSZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47632
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2584032
• LogD (pH = 7.4): 2.9029274
• Log P: 4.3955693
• 摩尔折射率: 116.2249 cm^3
• 极化性: 45.22683 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.99
• LOG S: -5.73
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5