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

• ChemBase编号: 617721
• 分子式: C21H21FN4O4
• 平均质量: 412.4142432
• 单一同位素质量: 412.15468339
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nnc(o1)CC)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)c1ccc(cc1)F)O2)C
• InChI: InChI=1S/C21H21FN4O4/c1-3-15-23-24-16(29-15)10-25(2)19(27)17-14-8-9-21(30-14)11-26(20(28)18(17)21)13-6-4-12(22)5-7-13/h4-9,14,17-18H,3,10-11H2,1-2H3/t14-,17?,18?,21-/m0/s1
• InChIKey: ADBUETMCDNZLBO-SMEWANKXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-fluorophenyl)-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-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-fluorophenyl)-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-fluorophenyl)-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: 13.108306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.19927871
• LogD (pH = 7.4): 0.19927794
• Log P: 0.19927879
• 摩尔折射率: 105.4939 cm^3
• 极化性: 39.372643 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.77
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5