(4aS,7aR)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 337029
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)CC)CC2)CS(=O)(=O)C3)c(C2CC2)ocn1
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C16H21N3O5S/c1-2-13(20)18-5-6-19(12-8-25(22,23)7-11(12)18)16(21)14-15(10-3-4-10)24-9-17-14/h9-12H,2-8H2,1H3/t11-,12+/m1/s1
• InChIKey: YOHOKUSLPDJUBZ-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2232488
• LogD (pH = 7.4): -1.2232487
• Log P: -1.2232487
• 摩尔折射率: 87.5007 cm^3
• 极化性: 34.568653 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.43
• LOG S: -1.97
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3