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

• ChemBase编号: 381772
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)COCCCC)CCN([C@@H]2C1)Cc1oc(cc1)C
• Canonical SMILES: CCCCOCC(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N2O5S/c1-3-4-9-24-11-18(21)20-8-7-19(10-15-6-5-14(2)25-15)16-12-26(22,23)13-17(16)20/h5-6,16-17H,3-4,7-13H2,1-2H3/t16-,17+/m1/s1
• InChIKey: ZZTRYTMTWPWBIL-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-butoxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-butoxyacetyl)-4-[(5-methylfuran-2-yl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(butoxyacetyl)-4-[(5-methyl-2-furyl)methyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 19.753641
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1288567
• LogD (pH = 7.4): 0.17747644
• Log P: 0.17813289
• 摩尔折射率: 97.7318 cm^3
• 极化性: 39.110508 Å^3
• 极化表面积: 80.06 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: 6
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.4
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 7