2-[(3,5-difluorophenyl)methyl]-8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 774382
• 分子式: C20H24F2N2O3
• 平均质量: 378.4129664
• 单一同位素质量: 378.17549908
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)Cc3cc(cc(c3)F)F)CC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C20H24F2N2O3/c21-15-7-14(8-16(22)9-15)11-24-12-19(10-17(24)26)3-5-23(6-4-19)18(27)20(13-25)1-2-20/h7-9,25H,1-6,10-13H2
• InChIKey: KEMRPAXJEDUIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 14.911079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9219545
• LogD (pH = 7.4): 0.9219548
• Log P: 0.9219548
• 摩尔折射率: 95.5407 cm^3
• 极化性: 36.410213 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4