(1R,2S,6R,7S)-4-(5-phenyl-1,3-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 705844
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2CC[C@H]3CC2)c(ocn1)c1ccccc1
• Canonical SMILES: O=C(c1ncoc1c1ccccc1)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1
• InChI: InChI=1S/C20H22N2O2/c23-20(18-19(24-12-21-18)15-4-2-1-3-5-15)22-10-16-13-6-7-14(9-8-13)17(16)11-22/h1-5,12-14,16-17H,6-11H2/t13-,14+,16-,17+
• InChIKey: YRPZCUMVNORYSY-MDBPOYHNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,6R,7S)-4-(5-phenyl-1,3-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (1R,2S,6R,7S)-4-(5-phenyl-1,3-oxazole-4-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• 别名: (1R*,2R*,6S*,7S*)-4-[(5-phenyl-1,3-oxazol-4-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8376732
• LogD (pH = 7.4): 2.8376732
• Log P: 2.8376732
• 摩尔折射率: 91.4599 cm^3
• 极化性: 36.33876 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.43
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2