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

• ChemBase编号: 696791
• 分子式: C14H28N2O3S
• 平均质量: 304.44872
• 单一同位素质量: 304.18206377
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2CCCC(C)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCCC(C)C
• InChI: InChI=1S/C14H28N2O3S/c1-12(2)4-3-5-15-6-7-16(8-9-17)14-11-20(18,19)10-13(14)15/h12-14,17H,3-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YMNQECOBNGWWLW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-methylpentyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(4-methylpentyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(4-methylpentyl)-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): -1.1521083
• LogD (pH = 7.4): 0.08179987
• Log P: 0.18256475
• 摩尔折射率: 80.2959 cm^3
• 极化性: 32.916664 Å^3
• 极化表面积: 60.85 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: 5
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.22
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 6