1-[4-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one

• ChemBase编号: 775137
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(C(=O)N2[C@H]3C[C@@H]4C[C@@H](C2)C[C@H](C3)C4)noc(c1)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(cc1)C(=O)C)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C23H26N2O4/c1-14(26)18-2-4-20(5-3-18)28-13-21-11-22(24-29-21)23(27)25-12-17-7-15-6-16(8-17)10-19(25)9-15/h2-5,11,15-17,19H,6-10,12-13H2,1H3/t15-,16+,17+,19-
• InChIKey: DOFNVVXTRBWLGJ-DQMAVYJBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethan-1-one
• IUPAC传统名: 1-[4-({3-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecane-4-carbonyl]-1,2-oxazol-5-yl}methoxy)phenyl]ethanone
• 别名: 1-[4-({3-[(1R*,3s,6r,8S*)-4-azatricyclo[4.3.1.1~3,8~]undec-4-ylcarbonyl]-5-isoxazolyl}methoxy)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.268597
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8671072
• LogD (pH = 7.4): 2.8671072
• Log P: 2.8671072
• 摩尔折射率: 108.4051 cm^3
• 极化性: 41.25033 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.56
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 5