N-(3,4-difluorophenyl)-6-[2-(methylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 431877
• 分子式: C22H22F2N2O2S
• 平均质量: 416.4840864
• 单一同位素质量: 416.13700539
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)c1c(SC)cccc1)CC2
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C22H22F2N2O2S/c1-29-19-5-3-2-4-15(19)21(28)26-10-8-22(9-11-26)13-16(22)20(27)25-14-6-7-17(23)18(24)12-14/h2-7,12,16H,8-11,13H2,1H3,(H,25,27)
• InChIKey: DLWCQUZQPXGLTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-[2-(methylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-[2-(methylsulfanyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-[2-(methylthio)benzoyl]-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): 3.815612
• LogD (pH = 7.4): 3.8156118
• Log P: 3.815612
• 摩尔折射率: 112.0022 cm^3
• 极化性: 41.48366 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.49
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3