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

• ChemBase编号: 316877
• 分子式: C15H26N4O4S
• 平均质量: 358.45634
• 单一同位素质量: 358.16747633
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(no1)C(C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C15H26N4O4S/c1-11(2)15-16-14(23-17-15)8-19-5-4-18(6-7-22-3)12-9-24(20,21)10-13(12)19/h11-13H,4-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: VAEWLDNINRWVBN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyethyl)-4-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-(2-methoxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-isopropyl-1,2,4-oxadiazol-5-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): -0.15430573
• LogD (pH = 7.4): 0.12652086
• Log P: 0.1315851
• 摩尔折射率: 90.4054 cm^3
• 极化性: 35.85198 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: -0.38
• LOG S: -0.48
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6