3-[(4aR,7aS)-4-(1H-indol-5-ylmethyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 324949
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H23N3O4S/c22-18(23)4-6-20-7-8-21(17-12-26(24,25)11-16(17)20)10-13-1-2-15-14(9-13)3-5-19-15/h1-3,5,9,16-17,19H,4,6-8,10-12H2,(H,22,23)/t16-,17+/m1/s1
• InChIKey: IDXNVDLYMNPRIF-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-(1H-indol-5-ylmethyl)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-(1H-indol-5-ylmethyl)-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-(1H-indol-5-ylmethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.237672
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2684429
• LogD (pH = 7.4): -2.826375
• Log P: -2.2566624
• 摩尔折射率: 97.4635 cm^3
• 极化性: 40.22566 Å^3
• 极化表面积: 93.71 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: 2
• Log P: 0.08
• LOG S: -4.09
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 5