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

• ChemBase编号: 793096
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: C12C(C(=O)N(Cc3noc(c3)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(c1)C)C
• InChI: InChI=1S/C20H27N3O4/c1-12-8-13(21-27-12)9-22(5)17(24)15-14-6-7-20(26-14)11-23(10-19(2,3)4)18(25)16(15)20/h6-8,14-16H,9-11H2,1-5H3/t14-,15?,16?,20-/m0/s1
• InChIKey: ZUMSMYHCCQIXGY-LJRKYQKZSA-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-oxazol-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-oxazol-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-methylisoxazol-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: 16.374453
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7882929
• LogD (pH = 7.4): 0.78829426
• Log P: 0.78829426
• 摩尔折射率: 100.3915 cm^3
• 极化性: 38.27586 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: 1.36
• LOG S: -3.37
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5