2-[(3,4-difluorophenyl)methyl]-8-[2-(propan-2-yloxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 634261
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)COC(C)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CC(OCC(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H26F2N2O3/c1-14(2)27-12-19(26)23-7-5-20(6-8-23)10-18(25)24(13-20)11-15-3-4-16(21)17(22)9-15/h3-4,9,14H,5-8,10-13H2,1-2H3
• InChIKey: UUZSEQFHGOACLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,4-difluorophenyl)methyl]-8-[2-(propan-2-yloxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,4-difluorophenyl)methyl]-8-(2-isopropoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,4-difluorobenzyl)-8-(isopropoxyacetyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.811464
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4661767
• LogD (pH = 7.4): 1.4661769
• Log P: 1.4661769
• 摩尔折射率: 97.4866 cm^3
• 极化性: 37.18528 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.75
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5