2-[(3,4-difluorophenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 504027
• 分子式: C20H24F2N2O2
• 平均质量: 362.4135664
• 单一同位素质量: 362.18058446
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C1(CC1)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C1CC2(CN1Cc1ccc(c(c1)F)F)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C20H24F2N2O2/c1-19(4-5-19)18(26)23-8-6-20(7-9-23)11-17(25)24(13-20)12-14-2-3-15(21)16(22)10-14/h2-3,10H,4-9,11-13H2,1H3
• InChIKey: VZUOOSYGGAJREE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(1-methylcyclopropanecarbonyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-[(1-methylcyclopropyl)carbonyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.202725
• LogD (pH = 7.4): 2.202726
• Log P: 2.202726
• 摩尔折射率: 93.766 cm^3
• 极化性: 35.735527 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.78
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3