3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase编号: 590109
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCc1cc(no1)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCc1onc(c1)O
• InChI: InChI=1S/C21H25N3O3/c25-18-12-16(27-22-18)6-7-19(26)24-13-17(14-4-2-1-3-5-14)21-20(24)15-8-10-23(21)11-9-15/h1-5,12,15,17,20-21H,6-11,13H2,(H,22,25)/t17-,20+,21+/m0/s1
• InChIKey: GUJXEHOQIPOWJI-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• 别名: 5-{3-oxo-3-[(3R*,3aR*,7aR*)-3-phenylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]propyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.968011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3131551
• LogD (pH = 7.4): 0.85600257
• Log P: 0.8524179
• 摩尔折射率: 102.3984 cm^3
• 极化性: 39.164257 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 2.45
• LOG S: -3.97
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4