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

• ChemBase编号: 384138
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: N1(C(=O)c2c(onc2C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H24FN3O2/c1-12-18(13(2)27-23-12)21(26)25-11-17(14-3-5-16(22)6-4-14)20-19(25)15-7-9-24(20)10-8-15/h3-6,15,17,19-20H,7-11H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: OWCHZBNYOHMSQF-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(dimethyl-1,2-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(dimethyl-1,2-oxazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3,5-dimethylisoxazol-4-yl)carbonyl]-3-(4-fluorophenyl)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): -0.10912987
• LogD (pH = 7.4): 1.5883318
• Log P: 2.0463955
• 摩尔折射率: 101.3777 cm^3
• 极化性: 37.874664 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.43
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2