(4aS,7aR)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 727748
• 分子式: C20H30N2O4S
• 平均质量: 394.5282
• 单一同位素质量: 394.19262845
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cc(OCCO)ccc1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C20H30N2O4S/c1-16(2)6-7-21-8-9-22(20-15-27(24,25)14-19(20)21)13-17-4-3-5-18(12-17)26-11-10-23/h3-6,12,19-20,23H,7-11,13-15H2,1-2H3/t19-,20+/m1/s1
• InChIKey: MKULNNULFOKQIL-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(3-methylbut-2-en-1-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{[3-(2-hydroxyethoxy)phenyl]methyl}-4-(3-methylbut-2-en-1-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-(3-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25454637
• LogD (pH = 7.4): 1.0269372
• Log P: 1.055126
• 摩尔折射率: 107.4667 cm^3
• 极化性: 42.933205 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.09
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 7