(4aS,7aR)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-4-(2-methoxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 393061
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1oc(nn1)C1CC1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nnc(o1)C1CC1
• InChI: InChI=1S/C15H24N4O4S/c1-22-7-6-18-4-5-19(13-10-24(20,21)9-12(13)18)8-14-16-17-15(23-14)11-2-3-11/h11-13H,2-10H2,1H3/t12-,13+/m1/s1
• InChIKey: TZIHKAIDWZFJGB-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8460389
• LogD (pH = 7.4): -1.5532197
• Log P: -1.5478553
• 摩尔折射率: 88.729 cm^3
• 极化性: 35.140785 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.28
• LOG S: 0.3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6