ethyl 2-[7-(2,5-difluorobenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate

• ChemBase编号: 448072
• 分子式: C19H24F2N2O3
• 平均质量: 366.4022664
• 单一同位素质量: 366.17549908
• SMILES: C(=O)(c1c(ccc(c1)F)F)N1CC2(CN(CC(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)CN1CCC2(C1)CCCN(C2)C(=O)c1cc(F)ccc1F
• InChI: InChI=1S/C19H24F2N2O3/c1-2-26-17(24)11-22-9-7-19(12-22)6-3-8-23(13-19)18(25)15-10-14(20)4-5-16(15)21/h4-5,10H,2-3,6-9,11-13H2,1H3
• InChIKey: PECOIDCRLNYAJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[7-(2,5-difluorobenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
• IUPAC传统名: ethyl 2-[7-(2,5-difluorobenzoyl)-2,7-diazaspiro[4.5]decan-2-yl]acetate
• 别名: ethyl [7-(2,5-difluorobenzoyl)-2,7-diazaspiro[4.5]dec-2-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.79950583
• LogD (pH = 7.4): 1.9945942
• Log P: 2.0851097
• 摩尔折射率: 93.7465 cm^3
• 极化性: 35.52962 Å^3
• 极化表面积: 49.85 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.53
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5