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

• ChemBase编号: 691624
• 分子式: C19H28N2O2S2
• 平均质量: 380.56782
• 单一同位素质量: 380.15922015
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2CCSc1ccccc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCSc1ccccc1)C
• InChI: InChI=1S/C19H28N2O2S2/c1-16(2)8-9-20-10-11-21(19-15-25(22,23)14-18(19)20)12-13-24-17-6-4-3-5-7-17/h3-8,18-19H,9-15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: TUYJOJUOUDHWTP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[2-(phenylsulfanyl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-[2-(phenylsulfanyl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(3-methylbut-2-en-1-yl)-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): 1.549095
• LogD (pH = 7.4): 2.3205645
• Log P: 2.3486786
• 摩尔折射率: 107.1497 cm^3
• 极化性: 42.842182 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: 3.15
• LOG S: -3.66
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6