3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylpropanamide

• ChemBase编号: 673663
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(=O)CC2(C1)CCN(CCC(=O)N(C)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CN1CC2(CC1=O)CCN(CC2)CCC(=O)N(C)C
• InChI: InChI=1S/C20H27F2N3O2/c1-23(2)18(26)3-6-24-7-4-20(5-8-24)12-19(27)25(14-20)13-15-9-16(21)11-17(22)10-15/h9-11H,3-8,12-14H2,1-2H3
• InChIKey: ITHJSYWHPNBKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{2-[(3,5-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylpropanamide
• 别名: 3-[2-(3,5-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3218029
• LogD (pH = 7.4): -0.8784879
• Log P: 0.9954267
• 摩尔折射率: 99.9942 cm^3
• 极化性: 37.97927 Å^3
• 极化表面积: 43.86 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: 1.43
• LOG S: -3.19
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5