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

• ChemBase编号: 372345
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC(C)C)CCN([C@H]2C1)Cc1cc(O)ccc1
• Canonical SMILES: CC(CC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)O)C
• InChI: InChI=1S/C18H26N2O4S/c1-13(2)8-18(22)20-7-6-19(10-14-4-3-5-15(21)9-14)16-11-25(23,24)12-17(16)20/h3-5,9,13,16-17,21H,6-8,10-12H2,1-2H3/t16-,17+/m0/s1
• InChIKey: LKVIVLMCSAZQSB-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8543069
• LogD (pH = 7.4): 0.89239806
• Log P: 0.89710575
• 摩尔折射率: 95.6216 cm^3
• 极化性: 38.502766 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.37
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4