3-[(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 688097
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-13-9-15(25-2)4-3-14(13)10-20-8-7-19(6-5-18(21)22)16-11-26(23,24)12-17(16)20/h3-4,9,16-17H,5-8,10-12H2,1-2H3,(H,21,22)/t16-,17+/m1/s1
• InChIKey: VMECZSNPMUABOS-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-[(4-methoxy-2-methylphenyl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-(4-methoxy-2-methylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.208458
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9941603
• LogD (pH = 7.4): -2.569229
• Log P: -1.981114
• 摩尔折射率: 97.8814 cm^3
• 极化性: 39.349533 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.53
• LOG S: -4.51
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 6