(1R,7S)-3-(2,2-dimethylpropyl)-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: 572804
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C12C(C(=O)N(Cc3nc(on3)C)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1noc(n1)C)C
• InChI: InChI=1S/C19H26N4O4/c1-11-20-13(21-27-11)8-22(5)16(24)14-12-6-7-19(26-12)10-23(9-18(2,3)4)17(25)15(14)19/h6-7,12,14-15H,8-10H2,1-5H3/t12-,14?,15?,19-/m0/s1
• InChIKey: AZCSAZPTBUNERY-QIBHSBDWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,7S)-3-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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: 16.37215
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6145347
• LogD (pH = 7.4): 0.6145348
• Log P: 0.6145348
• 摩尔折射率: 98.8895 cm^3
• 极化性: 37.439186 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: 0.95
• LOG S: -2.96
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5