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

• ChemBase编号: 541000
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cc(O)ccc1)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccc(c1)O
• InChI: InChI=1S/C16H24N2O4S/c1-22-8-7-17-5-6-18(10-13-3-2-4-14(19)9-13)16-12-23(20,21)11-15(16)17/h2-4,9,15-16,19H,5-8,10-12H2,1H3/t15-,16+/m1/s1
• InChIKey: NVUPUIHMWGDOKQ-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.416282
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4659004
• LogD (pH = 7.4): 0.16800928
• Log P: 0.19111228
• 摩尔折射率: 88.6174 cm^3
• 极化性: 35.826233 Å^3
• 极化表面积: 70.08 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: 6
• 质子供体: 1
• Log P: -0.65
• LOG S: 0.46
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5