(2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 540893
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2c(nc(o2)CC)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-4-19-24-15(3)22(28-19)23(27)26-13-18(16-7-5-14(2)6-8-16)21-20(26)17-9-11-25(21)12-10-17/h5-8,17-18,20-21H,4,9-13H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: DOJGMCVNMILDGE-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.106368236
• LogD (pH = 7.4): 1.8661045
• Log P: 2.5385013
• 摩尔折射率: 109.2653 cm^3
• 极化性: 41.79106 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.67
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3