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

• ChemBase编号: 407655
• 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(c(cc3)F)F)CC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H24F2N2O3/c21-15-2-1-14(9-16(15)22)11-24-12-19(10-17(24)26)5-7-23(8-6-19)18(27)20(13-25)3-4-20/h1-2,9,25H,3-8,10-13H2
• InChIKey: SBFUVNOIBRGUDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-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: 36.408165 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: 0.74
• LOG S: -2.59
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4