(1R,7S)-3-(2-methoxyethyl)-N-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 776187
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)CCOC)C=C3)C(=O)N(CCn1nccc1)C
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C18H24N4O4/c1-20(8-9-22-7-3-6-19-22)16(23)14-13-4-5-18(26-13)12-21(10-11-25-2)17(24)15(14)18/h3-7,13-15H,8-12H2,1-2H3/t13-,14?,15?,18-/m0/s1
• InChIKey: WYJDABKBLNIZME-HKLFFYFNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2-methoxyethyl)-N-methyl-4-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-(2-methoxyethyl)-N-methyl-4-oxo-N-[2-(pyrazol-1-yl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2-methoxyethyl)-N-methyl-1-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 16.36989
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0215888
• LogD (pH = 7.4): -1.0214577
• Log P: -1.021456
• 摩尔折射率: 105.603 cm^3
• 极化性: 36.21201 Å^3
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -1.27
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 7