(4aS,7aR)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 569976
• 分子式: C18H32N2O3S
• 平均质量: 356.52328
• 单一同位素质量: 356.21336389
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2C/C=C(/CCC=C(C)C)\C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C18H32N2O3S/c1-15(2)5-4-6-16(3)7-8-19-9-10-20(11-12-21)18-14-24(22,23)13-17(18)19/h5,7,17-18,21H,4,6,8-14H2,1-3H3/b16-7+/t17-,18+/m0/s1
• InChIKey: RUIAYYBSMYMFFQ-NHMIIQGJSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33033392
• LogD (pH = 7.4): 1.1185453
• Log P: 1.1480384
• 摩尔折射率: 100.1935 cm^3
• 极化性: 39.786995 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.87
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7