N-(3,4-difluorophenyl)-6-[(5-acetamidothiophen-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 327166
• 分子式: C21H23F2N3O2S
• 平均质量: 419.4880264
• 单一同位素质量: 419.14790443
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(Cc1sc(NC(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)Nc1ccc(s1)CN1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H23F2N3O2S/c1-13(27)24-19-5-3-15(29-19)12-26-8-6-21(7-9-26)11-16(21)20(28)25-14-2-4-17(22)18(23)10-14/h2-5,10,16H,6-9,11-12H2,1H3,(H,24,27)(H,25,28)
• InChIKey: FLHCDZMZPLRBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-[(5-acetamidothiophen-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-[(5-acetamidothiophen-2-yl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[5-(acetylamino)-2-thienyl]methyl}-N-(3,4-difluorophenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.174911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5116246
• LogD (pH = 7.4): 2.285686
• Log P: 3.147387
• 摩尔折射率: 109.827 cm^3
• 极化性: 40.725616 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.72
• LOG S: -5.08
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5