(4aS,7aR)-1-(5-cyclopropyl-1,2-oxazole-3-carbonyl)-4-methanesulfonyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 635783
• 分子式: C14H19N3O6S2
• 平均质量: 389.44716
• 单一同位素质量: 389.07152734
• SMILES: [C@H]12N(S(=O)(=O)C)CCN([C@H]1CS(=O)(=O)C2)C(=O)c1noc(c1)C1CC1
• Canonical SMILES: O=C(N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)S(=O)(=O)C)c1noc(c1)C1CC1
• InChI: InChI=1S/C14H19N3O6S2/c1-24(19,20)17-5-4-16(11-7-25(21,22)8-12(11)17)14(18)10-6-13(23-15-10)9-2-3-9/h6,9,11-12H,2-5,7-8H2,1H3/t11-,12+/m0/s1
• InChIKey: QCMAYKOZWKQLOZ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0060918
• LogD (pH = 7.4): -2.0060918
• Log P: -2.0060918
• 摩尔折射率: 87.2074 cm^3
• 极化性: 35.107075 Å^3
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -1.9
• LOG S: -1.73
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 2