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

• ChemBase编号: 660835
• 分子式: C16H26N2O5S
• 平均质量: 358.45304
• 单一同位素质量: 358.15624294
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC3CCCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C16H26N2O5S/c19-15(9-12-3-1-2-4-12)18-8-7-17(6-5-16(20)21)13-10-24(22,23)11-14(13)18/h12-14H,1-11H2,(H,20,21)/t13-,14+/m1/s1
• InChIKey: CYEXXPVSPKOVEK-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9453986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.569549
• LogD (pH = 7.4): -3.7296305
• Log P: -2.3264277
• 摩尔折射率: 87.2119 cm^3
• 极化性: 35.54381 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: 0.81
• LOG S: -2.5
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5