ethyl 2-[9-(2,3-difluorobenzoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate

• ChemBase编号: 660187
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: c1(C(=O)N2CCC3(CC2)CCN(CC(=O)OCC)CC3)c(c(F)ccc1)F
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)CCN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C20H26F2N2O3/c1-2-27-17(25)14-23-10-6-20(7-11-23)8-12-24(13-9-20)19(26)15-4-3-5-16(21)18(15)22/h3-5H,2,6-14H2,1H3
• InChIKey: QHRJPPYVPSTGNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[9-(2,3-difluorobenzoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• IUPAC传统名: ethyl 2-[9-(2,3-difluorobenzoyl)-3,9-diazaspiro[5.5]undecan-3-yl]acetate
• 别名: ethyl [9-(2,3-difluorobenzoyl)-3,9-diazaspiro[5.5]undec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49941504
• LogD (pH = 7.4): 1.9987434
• Log P: 2.2178636
• 摩尔折射率: 98.6555 cm^3
• 极化性: 37.352932 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: 1.88
• LOG S: -3.58
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5