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

• ChemBase编号: 574979
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)C)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H22N4O4/c1-20(9-12-18-5-6-19-12)15(22)13-11-3-4-17(25-11)10-21(7-8-24-2)16(23)14(13)17/h3-6,11,13-14H,7-10H2,1-2H3,(H,18,19)/t11-,13?,14?,17-/m0/s1
• InChIKey: AOMAGDNTDHRWEN-JQLKTRHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2022543
• LogD (pH = 7.4): -1.5965894
• Log P: -1.5718675
• 摩尔折射率: 89.505 cm^3
• 极化性: 34.387276 Å^3
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.94
• LOG S: -0.75
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6