(4aR,7aS)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(2-ethoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 335292
• 分子式: C16H23N3O6S
• 平均质量: 385.43532
• 单一同位素质量: 385.13075647
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3c(onc3C)C)CCN([C@H]2C1)C(=O)COCC
• Canonical SMILES: CCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C16H23N3O6S/c1-4-24-7-14(20)18-5-6-19(13-9-26(22,23)8-12(13)18)16(21)15-10(2)17-25-11(15)3/h12-13H,4-9H2,1-3H3/t12-,13+/m0/s1
• InChIKey: UPASBFSUEITKQE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(2-ethoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(dimethyl-1,2-oxazole-4-carbonyl)-4-(2-ethoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-(ethoxyacetyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.753834
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9967029
• LogD (pH = 7.4): -1.9966937
• Log P: -1.9966936
• 摩尔折射率: 92.5785 cm^3
• 极化性: 35.95283 Å^3
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.76
• LOG S: -1.82
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 4