(4aS,7aR)-1-(3-hydroxypropanoyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 417405
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCO)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: OCCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C15H22N2O5S/c1-11-2-3-12(22-11)8-16-5-6-17(15(19)4-7-18)14-10-23(20,21)9-13(14)16/h2-3,13-14,18H,4-10H2,1H3/t13-,14+/m1/s1
• InChIKey: NRKHUVCIBAMFSW-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypropanoyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypropanoyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-[(4aS*,7aR*)-4-[(5-methyl-2-furyl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxo-1-propanol

理论计算性质

JChem

• Acid pKa: 15.771101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6123607
• LogD (pH = 7.4): -1.5526961
• Log P: -1.5518799
• 摩尔折射率: 83.8064 cm^3
• 极化性: 33.555107 Å^3
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.65
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4