(4aR,7aS)-1-ethyl-4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 426318
• 分子式: C18H25FN2O3S2
• 平均质量: 400.5311032
• 单一同位素质量: 400.12906289
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCSCc3ccc(F)cc3)CCN([C@@H]2C1)CC
• Canonical SMILES: CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O3S2/c1-2-20-8-9-21(17-13-26(23,24)12-16(17)20)18(22)7-10-25-11-14-3-5-15(19)6-4-14/h3-6,16-17H,2,7-13H2,1H3/t16-,17+/m1/s1
• InChIKey: YZQGXAUYWUOWIZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-ethyl-4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-ethyl-4-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-ethyl-4-{3-[(4-fluorobenzyl)thio]propanoyl}octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0438865
• LogD (pH = 7.4): 1.2196511
• Log P: 1.2224227
• 摩尔折射率: 101.9596 cm^3
• 极化性: 40.646175 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.99
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6