(1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 795005
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: [C@H]12[C@@H](C(=O)N(Cc3cn(nc3)c3ccccc3)C)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-23(11-14-10-22-25(12-14)15-6-4-3-5-7-15)19(26)17-16-8-9-21(28-16)13-24(2)20(27)18(17)21/h3-10,12,16-18H,11,13H2,1-2H3/t16-,17-,18+,21-/m0/s1
• InChIKey: MWBQEVDTXLIJLA-UGNRZPKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (1R*,5S*,6R*,7S*)-N,3-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.400898
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6061987
• LogD (pH = 7.4): 0.6062297
• Log P: 0.60623014
• 摩尔折射率: 104.5414 cm^3
• 极化性: 40.188915 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.96
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4