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

• ChemBase编号: 436223
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1cc(O)ccc1)CCc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c24-19-8-4-7-18(13-19)14-23-12-11-22(10-9-17-5-2-1-3-6-17)20-15-27(25,26)16-21(20)23/h1-8,13,20-21,24H,9-12,14-16H2/t20-,21+/m0/s1
• InChIKey: NKKCCHDXVROXRI-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(3-hydroxyphenyl)methyl]-4-(2-phenylethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(3-hydroxyphenyl)methyl]-4-(2-phenylethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aR*,7aS*)-6,6-dioxido-4-(2-phenylethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.416598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2340382
• LogD (pH = 7.4): 2.198356
• Log P: 2.2512221
• 摩尔折射率: 106.9415 cm^3
• 极化性: 42.78889 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.56
• LOG S: -1.76
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5