(4aR,7aS)-1-(2-hydroxyethyl)-4-(5-phenylpentanoyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 769636
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCCc3ccccc3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCCc1ccccc1
• InChI: InChI=1S/C19H28N2O4S/c22-13-12-20-10-11-21(18-15-26(24,25)14-17(18)20)19(23)9-5-4-8-16-6-2-1-3-7-16/h1-3,6-7,17-18,22H,4-5,8-15H2/t17-,18+/m1/s1
• InChIKey: ILZHKXXFGVNZHB-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5-phenylpentanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-(5-phenylpentanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-6,6-dioxido-4-(5-phenylpentanoyl)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): 0.44048116
• LogD (pH = 7.4): 0.52089036
• Log P: 0.52201813
• 摩尔折射率: 100.0688 cm^3
• 极化性: 40.283005 Å^3
• 极化表面积: 77.92 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: 1.79
• LOG S: -3.5
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 7