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

• ChemBase编号: 421546
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(ccc3)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C18H24N2O5S/c1-13-3-2-4-14(9-13)10-17(21)20-8-7-19(6-5-18(22)23)15-11-26(24,25)12-16(15)20/h2-4,9,15-16H,5-8,10-12H2,1H3,(H,22,23)/t15-,16+/m1/s1
• InChIKey: BIWAJVDTCFHCRR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9697964
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.066153
• LogD (pH = 7.4): -3.2310042
• Log P: -1.8339508
• 摩尔折射率: 95.7987 cm^3
• 极化性: 38.378853 Å^3
• 极化表面积: 94.99 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: 0.95
• LOG S: -2.79
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5