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

• ChemBase编号: 665477
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(C(=O)C4CC4)CC2)CS(=O)(=O)C3)c(C2CC2)ocn1
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncoc1C1CC1)C1CC1
• InChI: InChI=1S/C17H21N3O5S/c21-16(11-3-4-11)19-5-6-20(13-8-26(23,24)7-12(13)19)17(22)14-15(10-1-2-10)25-9-18-14/h9-13H,1-8H2/t12-,13+/m1/s1
• InChIKey: UTOYSFQHFVPDCX-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-(5-cyclopropyl-1,3-oxazole-4-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-[(5-cyclopropyl-1,3-oxazol-4-yl)carbonyl]octahydrothieno[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): -1.1439887
• LogD (pH = 7.4): -1.1439884
• Log P: -1.1439884
• 摩尔折射率: 90.273 cm^3
• 极化性: 35.68445 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: -1.59
• LOG S: -1.92
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 3