2-[(3,5-difluorophenyl)methyl]-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 396708
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(c(onc1C)C)CN1CCC2(CN(C(=O)C2)Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H25F2N3O2/c1-14-19(15(2)28-24-14)12-25-5-3-21(4-6-25)10-20(27)26(13-21)11-16-7-17(22)9-18(23)8-16/h7-9H,3-6,10-13H2,1-2H3
• InChIKey: YYBVVPKAVNTQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-[(dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-[(3,5-dimethylisoxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7000183
• LogD (pH = 7.4): 1.0684606
• Log P: 2.059971
• 摩尔折射率: 103.3904 cm^3
• 极化性: 38.51554 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -4.0
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 4