2-[(4aR,7aS)-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 514909
• 分子式: C15H20N4O5S
• 平均质量: 368.4081
• 单一同位素质量: 368.11544076
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(n[nH]3)C3CC3)CCN([C@@H]2C1)CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C15H20N4O5S/c20-14(21)6-18-3-4-19(13-8-25(23,24)7-12(13)18)15(22)11-5-10(16-17-11)9-1-2-9/h5,9,12-13H,1-4,6-8H2,(H,16,17)(H,20,21)/t12-,13+/m1/s1
• InChIKey: XVLLZSQKLXZJMB-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.38510773
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8401957
• LogD (pH = 7.4): -4.906514
• Log P: -3.4959168
• 摩尔折射率: 87.5623 cm^3
• 极化性: 34.394196 Å^3
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.15
• LOG S: -4.28
• 极化表面积: 123.67 Å^2
• 可自由旋转的化学键: 4