(4aS,7aR)-1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 637690
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n4cccc4)ccc3O)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cc(ccc1O)n1cccc1
• InChI: InChI=1S/C18H21N3O4S/c1-19-8-9-21(16-12-26(24,25)11-15(16)19)18(23)14-10-13(4-5-17(14)22)20-6-2-3-7-20/h2-7,10,15-16,22H,8-9,11-12H2,1H3/t15-,16+/m1/s1
• InChIKey: NRAGMGIXNWKYJR-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-hydroxy-5-(pyrrol-1-yl)benzoyl]-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-(1H-pyrrol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 9.251678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1294922
• LogD (pH = 7.4): 1.1991168
• Log P: 1.206202
• 摩尔折射率: 107.6554 cm^3
• 极化性: 38.901344 Å^3
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -1.84
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 2