methyl 5-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pentanoate

• ChemBase编号: 704725
• 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)CCCCC(=O)OC)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: COC(=O)CCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N2O2/c1-27-18(26)7-2-3-10-25-13-16(15-5-4-6-17(22)19(15)23)21-20(25)14-8-11-24(21)12-9-14/h4-6,14,16,20-21H,2-3,7-13H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: UQGCKDHWVPQJOA-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentanoate
• IUPAC传统名: methyl 5-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pentanoate
• 别名: methyl 5-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]pentanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3297848
• LogD (pH = 7.4): 1.1973438
• Log P: 3.0066717
• 摩尔折射率: 100.3783 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: 2.98
• LOG S: -3.5
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7