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

• ChemBase编号: 598671
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(ccc3)C)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccn1C
• InChI: InChI=1S/C14H19N3O5S/c1-15-4-2-3-10(15)14(20)17-6-5-16(7-13(18)19)11-8-23(21,22)9-12(11)17/h2-4,11-12H,5-9H2,1H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: CLRKPHBZPUIGCA-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.82718027
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.637746
• LogD (pH = 7.4): -4.7741885
• Log P: -3.3191445
• 摩尔折射率: 81.5397 cm^3
• 极化性: 32.290913 Å^3
• 极化表面积: 99.92 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: 6
• 质子供体: 1
• Log P: -1.48
• LOG S: -3.81
• 极化表面积: 99.92 Å^2
• 可自由旋转的化学键: 3