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

• ChemBase编号: 448139
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nc(on1)C(C)C)C)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C20H28N4O4/c1-11(2)16-21-13(22-28-16)9-23(6)17(25)14-12-7-8-20(27-12)10-24(19(3,4)5)18(26)15(14)20/h7-8,11-12,14-15H,9-10H2,1-6H3/t12-,14?,15?,20-/m0/s1
• InChIKey: YRKCIYKIBGKYLT-BDDLQLCDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-tert-butyl-N-methyl-4-oxo-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: (1R,7S)-3-tert-butyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• 别名: (3aR*,6S*)-2-tert-butyl-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-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: 16.338299
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0573384
• LogD (pH = 7.4): 1.0573385
• Log P: 1.0573385
• 摩尔折射率: 103.7542 cm^3
• 极化性: 39.268135 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: 1.3
• LOG S: -3.41
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5