N-(3,4-difluorophenyl)-6-(furan-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 318990
• 分子式: C19H18F2N2O3
• 平均质量: 360.3546264
• 单一同位素质量: 360.12854889
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cocc1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H18F2N2O3/c20-15-2-1-13(9-16(15)21)22-17(24)14-10-19(14)4-6-23(7-5-19)18(25)12-3-8-26-11-12/h1-3,8-9,11,14H,4-7,10H2,(H,22,24)
• InChIKey: NYKWIBKNIXZMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-(furan-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-(furan-3-carbonyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-(3-furoyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.70424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3276405
• LogD (pH = 7.4): 2.3276403
• Log P: 2.3276405
• 摩尔折射率: 91.7567 cm^3
• 极化性: 33.5811 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.02
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 3