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

• ChemBase编号: 817751
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCn1nc(cc1)C)CCN2CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CCn1ccc(n1)C
• InChI: InChI=1S/C14H22N4O4S/c1-11-2-3-18(15-11)7-6-16-4-5-17(8-14(19)20)13-10-23(21,22)9-12(13)16/h2-3,12-13H,4-10H2,1H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: XBZIGOQCHDGFKL-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0368328
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.90462
• LogD (pH = 7.4): -4.525157
• Log P: -3.8881404
• 摩尔折射率: 94.6489 cm^3
• 极化性: 33.622997 Å^3
• 极化表面积: 95.74 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: 7
• 质子供体: 1
• Log P: -0.34
• LOG S: -3.48
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 5