2-[(4aR,7aS)-4-(1-methyl-1H-pyrazole-4-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 556286
• 分子式: C13H18N4O5S
• 平均质量: 342.37082
• 单一同位素质量: 342.0997907
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cn(nc3)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C13H18N4O5S/c1-15-5-9(4-14-15)13(20)17-3-2-16(6-12(18)19)10-7-23(21,22)8-11(10)17/h4-5,10-11H,2-3,6-8H2,1H3,(H,18,19)/t10-,11+/m1/s1
• InChIKey: IDUPMJNEOPOBPB-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.24115871
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.551795
• LogD (pH = 7.4): -5.614299
• Log P: -4.18409
• 摩尔折射率: 90.9101 cm^3
• 极化性: 31.460112 Å^3
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.73
• LOG S: -3.6
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 3