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

• ChemBase编号: 649782
• 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(C(C(=O)NCC)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCNC(=O)C(N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H27F2N3O2/c1-3-23-19(27)14(2)24-6-4-20(5-7-24)11-18(26)25(13-20)12-15-8-16(21)10-17(22)9-15/h8-10,14H,3-7,11-13H2,1-2H3,(H,23,27)
• InChIKey: KWAVRSQWPPNPIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.586162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8594101
• LogD (pH = 7.4): 0.8808771
• Log P: 1.4603101
• 摩尔折射率: 99.6406 cm^3
• 极化性: 37.97927 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.35
• LOG S: -3.97
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5