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

• ChemBase编号: 333688
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1(C(=O)c2noc(c2)C(C)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)c1noc(c1)C(C)C
• InChI: InChI=1S/C22H26FN3O2/c1-13(2)19-11-18(24-28-19)22(27)26-12-17(14-3-5-16(23)6-4-14)21-20(26)15-7-9-25(21)10-8-15/h3-6,11,13,15,17,20-21H,7-10,12H2,1-2H3/t17-,20+,21+/m0/s1
• InChIKey: MUSZXUVXBBAPRQ-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-(5-isopropyl-1,2-oxazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(5-isopropylisoxazol-3-yl)carbonyl]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): 0.96232903
• LogD (pH = 7.4): 2.6802874
• Log P: 3.188371
• 摩尔折射率: 105.4098 cm^3
• 极化性: 39.789078 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: 2.22
• LOG S: -3.89
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3