ethyl 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate

• ChemBase编号: 843264
• 分子式: C21H28F2N2O2
• 平均质量: 378.4560264
• 单一同位素质量: 378.21188459
• SMILES: [C@H]1([C@@H]2[C@H](N(C1)CCCC(=O)OCC)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: CCOC(=O)CCCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N2O2/c1-2-27-18(26)7-4-10-25-13-16(15-5-3-6-17(22)19(15)23)21-20(25)14-8-11-24(21)12-9-14/h3,5-6,14,16,20-21H,2,4,7-13H2,1H3/t16-,20-,21-/m1/s1
• InChIKey: JEXWARAOMLRGMR-MAODMQOUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoate
• IUPAC传统名: ethyl 4-[(2R,3S,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoate
• 别名: ethyl 4-[(2R*,3S*,6R*)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undec-5-yl]butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.07415504
• LogD (pH = 7.4): 1.6907935
• Log P: 2.918911
• 摩尔折射率: 100.5259 cm^3
• 极化性: 38.85294 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7