propyl (4aR,7aS)-4-(3-ethyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazine-1-carboxylate

• ChemBase编号: 370757
• 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)c3onc(c3)CC)CCN([C@@H]2C1)C(=O)OCCC
• Canonical SMILES: CCCOC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1onc(c1)CC
• InChI: InChI=1S/C16H23N3O6S/c1-3-7-24-16(21)19-6-5-18(12-9-26(22,23)10-13(12)19)15(20)14-8-11(4-2)17-25-14/h8,12-13H,3-7,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: CYCWXFBHUGCDRZ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: propyl (4aR,7aS)-4-(3-ethyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• IUPAC传统名: propyl (4aR,7aS)-4-(3-ethyl-1,2-oxazole-5-carbonyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazine-1-carboxylate
• 别名: propyl (4aR*,7aS*)-4-[(3-ethyl-5-isoxazolyl)carbonyl]hexahydrothieno[3,4-b]pyrazine-1(2H)-carboxylate 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2597837
• LogD (pH = 7.4): -0.25978288
• Log P: -0.25978288
• 摩尔折射率: 91.6274 cm^3
• 极化性: 36.027264 Å^3
• 极化表面积: 110.02 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: 7
• 质子供体: 0
• Log P: -1.09
• LOG S: -2.39
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 5