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

• ChemBase编号: 494987
• 分子式: C19H34N2O3S
• 平均质量: 370.54986
• 单一同位素质量: 370.22901396
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCC1=C(CCCC1(C)C)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCC1=C(C)CCCC1(C)C
• InChI: InChI=1S/C19H34N2O3S/c1-15-5-4-7-19(2,3)16(15)6-8-20-9-10-21(11-12-22)18-14-25(23,24)13-17(18)20/h17-18,22H,4-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ZEXBKQUGARSEEY-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]hexahydrothieno[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): -0.50772035
• LogD (pH = 7.4): 0.87780327
• Log P: 1.0328242
• 摩尔折射率: 101.8514 cm^3
• 极化性: 41.142944 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.48
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5