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

• ChemBase编号: 462309
• 分子式: C16H29N3O5S
• 平均质量: 375.48356
• 单一同位素质量: 375.18279204
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCCN3CCOCC3)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCCN1CCOCC1
• InChI: InChI=1S/C16H29N3O5S/c20-9-6-18-4-5-19(15-13-25(22,23)12-14(15)18)16(21)2-1-3-17-7-10-24-11-8-17/h14-15,20H,1-13H2/t14-,15+/m1/s1
• InChIKey: BUIUMIYDVHHATD-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(morpholin-4-yl)butanoyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-hydroxyethyl)-4-[4-(morpholin-4-yl)butanoyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(4-morpholin-4-ylbutanoyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0026207
• LogD (pH = 7.4): -2.4591649
• Log P: -2.4473557
• 摩尔折射率: 93.5018 cm^3
• 极化性: 37.85373 Å^3
• 极化表面积: 90.39 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: 7
• 质子供体: 1
• Log P: -1.31
• LOG S: -2.13
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 6