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

• ChemBase编号: 673460
• 分子式: C19H26N2O4S
• 平均质量: 378.48574
• 单一同位素质量: 378.16132832
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C19H26N2O4S/c1-14(2)7-8-20-9-10-21(18-13-26(24,25)12-17(18)20)11-15-3-5-16(6-4-15)19(22)23/h3-7,17-18H,8-13H2,1-2H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: USYZTIYYGUPMEU-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(4aS,7aR)-4-(3-methylbut-2-en-1-yl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]methyl}benzoic acid
• 别名: 4-{[(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: 3.8454978
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68175966
• LogD (pH = 7.4): -1.5069557
• Log P: -0.667358
• 摩尔折射率: 101.9674 cm^3
• 极化性: 40.285538 Å^3
• 极化表面积: 77.92 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: 1.94
• LOG S: -3.62
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5