5-{[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]methyl}-2-hydroxybenzoic acid

• ChemBase编号: 569958
• 分子式: C19H26N2O5S
• 平均质量: 394.48514
• 单一同位素质量: 394.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1cc(C(=O)O)c(cc1)O
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(c(c1)C(=O)O)O)C
• InChI: InChI=1S/C19H26N2O5S/c1-13(2)5-6-20-7-8-21(17-12-27(25,26)11-16(17)20)10-14-3-4-18(22)15(9-14)19(23)24/h3-5,9,16-17,22H,6-8,10-12H2,1-2H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: GWYAVSVLDXDWBH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-hydroxybenzoic acid
• IUPAC传统名: 5-{[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}-2-hydroxybenzoic acid
• 别名: 2-hydroxy-5-{[(4aS*,7aR*)-4-(3-methyl-2-buten-1-yl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 2.5597749
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8179363
• LogD (pH = 7.4): -1.479179
• Log P: -0.7671527
• 摩尔折射率: 103.9483 cm^3
• 极化性: 40.915443 Å^3
• 极化表面积: 98.15 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: 7
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.29
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5