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

• ChemBase编号: 380792
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(CC)CC)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)CC
• InChI: InChI=1S/C21H28F2N2O2/c1-3-16(4-2)20(27)24-7-5-21(6-8-24)12-19(26)25(14-21)13-15-9-17(22)11-18(23)10-15/h9-11,16H,3-8,12-14H2,1-2H3
• InChIKey: FOFBGVCEMAWAFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-difluorophenyl)methyl]-8-(2-ethylbutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(3,5-difluorophenyl)methyl]-8-(2-ethylbutanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(3,5-difluorobenzyl)-8-(2-ethylbutanoyl)-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): 2.999574
• LogD (pH = 7.4): 2.999575
• Log P: 2.999575
• 摩尔折射率: 100.2692 cm^3
• 极化性: 38.27992 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.89
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5