ethyl 2-[(2R,3R,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 865131
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(c2nc(co2)C(=O)OCC)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: CCOC(=O)c1coc(n1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C22H27N3O4/c1-3-28-21(26)17-13-29-22(23-17)25-12-16(15-6-4-5-7-18(15)27-2)20-19(25)14-8-10-24(20)11-9-14/h4-7,13-14,16,19-20H,3,8-12H2,1-2H3/t16-,19+,20+/m0/s1
• InChIKey: AFXASWZZMNGNGX-PWIZWCRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7183577
• LogD (pH = 7.4): 2.487226
• Log P: 3.0328734
• 摩尔折射率: 108.5827 cm^3
• 极化性: 41.691635 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.36
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 6