N-(3,4-difluorophenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 343314
• 分子式: C23H24F2N2O2S
• 平均质量: 430.5106664
• 单一同位素质量: 430.15265546
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)F)F)CCN(C(=O)Cc1ccc(SC)cc1)CC2
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H24F2N2O2S/c1-30-17-5-2-15(3-6-17)12-21(28)27-10-8-23(9-11-27)14-18(23)22(29)26-16-4-7-19(24)20(25)13-16/h2-7,13,18H,8-12,14H2,1H3,(H,26,29)
• InChIKey: LVIMIMINSXZSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,4-difluorophenyl)-6-{2-[4-(methylsulfanyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,4-difluorophenyl)-6-{[4-(methylthio)phenyl]acetyl}-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): 3.7957776
• LogD (pH = 7.4): 3.7957773
• Log P: 3.7957776
• 摩尔折射率: 116.0536 cm^3
• 极化性: 43.518852 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -6.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4