(4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(phenylsulfanyl)ethyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 774669
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2CC1CC1)CCSc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCSc1ccccc1)CC1CC1
• InChI: InChI=1S/C18H26N2O2S2/c21-24(22)13-17-18(14-24)20(12-15-6-7-15)9-8-19(17)10-11-23-16-4-2-1-3-5-16/h1-5,15,17-18H,6-14H2/t17-,18+/m0/s1
• InChIKey: DOLAGRQIPRFYAJ-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(phenylsulfanyl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[2-(phenylsulfanyl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-[2-(phenylthio)ethyl]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): 0.69443136
• LogD (pH = 7.4): 1.7122477
• Log P: 1.7680099
• 摩尔折射率: 99.9735 cm^3
• 极化性: 40.51043 Å^3
• 极化表面积: 40.62 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: 2.13
• LOG S: -2.68
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6