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

• ChemBase编号: 621270
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: C12C(C(=O)N(Cc3nnc(o3)CC)CC)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: CCN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)Cc1nnc(o1)CC
• InChI: InChI=1S/C21H30N4O4/c1-6-14-22-23-15(28-14)10-24(7-2)18(26)16-13-8-9-21(29-13)12-25(11-20(3,4)5)19(27)17(16)21/h8-9,13,16-17H,6-7,10-12H2,1-5H3/t13-,16?,17?,21-/m0/s1
• InChIKey: FEHASUDYWIEPAF-OIMCXIEISA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-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-(2,2-dimethylpropyl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-(2,2-dimethylpropyl)-N-ethyl-N-[(5-ethyl-1,3,4-oxadiazol-2-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: 16.366692
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.37773022
• LogD (pH = 7.4): 0.37773037
• Log P: 0.37773037
• 摩尔折射率: 108.3908 cm^3
• 极化性: 41.09903 Å^3
• 极化表面积: 88.77 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.32
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 7