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

• ChemBase编号: 749620
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2ncoc2CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCc1ocnc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O3/c1-3-18-19(23-13-28-18)22(26)25-12-17(14-4-6-16(27-2)7-5-14)21-20(25)15-8-10-24(21)11-9-15/h4-7,13,15,17,20-21H,3,8-12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: VJSJQDKZXVWBNL-IOMROCGXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.21147896
• LogD (pH = 7.4): 1.5271465
• Log P: 2.100371
• 摩尔折射率: 106.4524 cm^3
• 极化性: 40.789837 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.49
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4