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

• ChemBase编号: 384365
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1oc(cc1)C)CCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1
• InChI: InChI=1S/C20H26N2O3S/c1-16-7-8-18(25-16)13-22-12-11-21(10-9-17-5-3-2-4-6-17)19-14-26(23,24)15-20(19)22/h2-8,19-20H,9-15H2,1H3/t19-,20+/m0/s1
• InChIKey: NYPWTHXCHLJLAX-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9701942
• LogD (pH = 7.4): 1.7829713
• Log P: 1.8145953
• 摩尔折射率: 102.5012 cm^3
• 极化性: 40.815865 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.56
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5