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

• ChemBase编号: 574220
• 分子式: C19H19F2N3O2
• 平均质量: 359.3698664
• 单一同位素质量: 359.1445333
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)c1nocc1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1nocc1
• InChI: InChI=1S/C19H19F2N3O2/c20-13-7-12(8-14(21)9-13)15-10-24(19(25)16-3-6-26-22-16)17-11-1-4-23(5-2-11)18(15)17/h3,6-9,11,15,17-18H,1-2,4-5,10H2/t15-,17+,18+/m0/s1
• InChIKey: CGWBYBFSKMSUPR-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-(isoxazol-3-ylcarbonyl)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): 0.8973322
• LogD (pH = 7.4): 2.1405952
• Log P: 2.2440162
• 摩尔折射率: 91.4809 cm^3
• 极化性: 34.11117 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: 0.97
• LOG S: -2.65
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 2