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

• ChemBase编号: 734373
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@@H]2O[C@H]3CC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(o1)C)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H19N3O3/c1-9-2-3-16(22-9)12-6-13(19-18-12)17(21)20-7-10-11(8-20)15-5-4-14(10)23-15/h2-3,6,10-11,14-15H,4-5,7-8H2,1H3,(H,18,19)/t10-,11+,14+,15-
• InChIKey: XRQIJDFESWZDOI-AGCIHXOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.666312
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82055134
• LogD (pH = 7.4): 0.79850924
• Log P: 0.82084155
• 摩尔折射率: 84.3148 cm^3
• 极化性: 32.82114 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: -0.05
• LOG S: -2.75
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 2