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

• ChemBase编号: 572590
• 分子式: C17H21ClN2O4S
• 平均质量: 384.87764
• 单一同位素质量: 384.09105584
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)Cl)O)C1CC1
• InChI: InChI=1S/C17H21ClN2O4S/c18-13-7-11(1-4-16(13)21)8-19-5-6-20(17(22)12-2-3-12)15-10-25(23,24)9-14(15)19/h1,4,7,12,14-15,21H,2-3,5-6,8-10H2/t14-,15+/m0/s1
• InChIKey: OZKLMKIBBVVCCN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9261513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83231026
• LogD (pH = 7.4): 0.7363159
• Log P: 0.848823
• 摩尔折射率: 94.0491 cm^3
• 极化性: 37.883102 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.08
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3