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

• ChemBase编号: 432116
• 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(C(=O)OCC)C)CC2)Cc1cc(cc(c1)F)F
• Canonical SMILES: CCOC(=O)C(N1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C20H26F2N2O3/c1-3-27-19(26)14(2)23-6-4-20(5-7-23)11-18(25)24(13-20)12-15-8-16(21)10-17(22)9-15/h8-10,14H,3-7,11-13H2,1-2H3
• InChIKey: UIJBSUXGEAPMSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6889477
• LogD (pH = 7.4): 2.046544
• Log P: 2.1894708
• 摩尔折射率: 97.6908 cm^3
• 极化性: 37.557247 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.06
• LOG S: -4.59
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6