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

• ChemBase编号: 661898
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2onc(c2)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: CCc1noc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O3/c1-3-16-12-19(28-23-16)22(26)25-13-18(14-4-6-17(27-2)7-5-14)21-20(25)15-8-10-24(21)11-9-15/h4-7,12,15,18,20-21H,3,8-11,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: YELRQJUGQBVEAP-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3-ethyl-1,2-oxazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(3-ethyl-1,2-oxazole-5-carbonyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-ethylisoxazol-5-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): -0.04478848
• LogD (pH = 7.4): 1.6692828
• Log P: 2.166998
• 摩尔折射率: 106.9792 cm^3
• 极化性: 40.79041 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: 1.53
• LOG S: -3.29
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4