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

• ChemBase编号: 772249
• 分子式: C13H22N4O4S2
• 平均质量: 362.46818
• 单一同位素质量: 362.1082472
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1nc(no1)CSC)CCO
• Canonical SMILES: CSCc1noc(n1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCO
• InChI: InChI=1S/C13H22N4O4S2/c1-22-7-12-14-13(21-15-12)6-17-3-2-16(4-5-18)10-8-23(19,20)9-11(10)17/h10-11,18H,2-9H2,1H3/t10-,11+/m1/s1
• InChIKey: AOWZOGBMYXWALS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.3063706
• LogD (pH = 7.4): -1.0790269
• Log P: -1.0752006
• 摩尔折射率: 88.933 cm^3
• 极化性: 35.269703 Å^3
• 极化表面积: 99.77 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: 1
• Log P: -0.63
• LOG S: -0.3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6