(1R,2R,6S,7S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 586594
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c2cc(C(=O)N3C[C@H]4[C@@H](C3)[C@H]3O[C@@H]4CC3)no2)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H20N4O3/c1-9-10(6-18-20(9)2)16-5-13(19-24-16)17(22)21-7-11-12(8-21)15-4-3-14(11)23-15/h5-6,11-12,14-15H,3-4,7-8H2,1-2H3/t11-,12+,14+,15-
• InChIKey: DXVIUKSXAMIJIE-IKARSPCKSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazole-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carbonyl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-{[5-(1,5-dimethyl-1H-pyrazol-4-yl)-3-isoxazolyl]carbonyl}-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.2487287
• LogD (pH = 7.4): 0.24881525
• Log P: 0.24881636
• 摩尔折射率: 98.5819 cm^3
• 极化性: 33.724014 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: -1.25
• LOG S: -1.84
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 2