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

• ChemBase编号: 637182
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: C12C(C(=O)N(Cc3nc(on3)C)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(Cc1noc(n1)C)C
• InChI: InChI=1S/C17H22N4O5/c1-10-18-12(19-26-10)8-20(2)15(22)13-11-4-5-17(25-11)9-21(6-7-24-3)16(23)14(13)17/h4-5,11,13-14H,6-9H2,1-3H3/t11-,13?,14?,17-/m0/s1
• InChIKey: LQQKCHKDOBVHOT-JQLKTRHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.361233
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1625781
• LogD (pH = 7.4): -1.1625781
• Log P: -1.1625781
• 摩尔折射率: 91.7907 cm^3
• 极化性: 34.530807 Å^3
• 极化表面积: 98.0 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: 7
• 质子供体: 0
• Log P: -0.8
• LOG S: -1.05
• 极化表面积: 98.0 Å^2
• 可自由旋转的化学键: 6