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

• ChemBase编号: 427697
• 分子式: C13H22N2O4S
• 平均质量: 302.38978
• 单一同位素质量: 302.13002819
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC3CCC3)CCN2CC(=O)O)C1
• Canonical SMILES: OC(=O)CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC1CCC1
• InChI: InChI=1S/C13H22N2O4S/c16-13(17)7-15-5-4-14(6-10-2-1-3-10)11-8-20(18,19)9-12(11)15/h10-12H,1-9H2,(H,16,17)/t11-,12+/m0/s1
• InChIKey: UAMVEWQRZZBEOD-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5422537
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.088909
• LogD (pH = 7.4): -3.5085993
• Log P: -3.0896094
• 摩尔折射率: 73.608 cm^3
• 极化性: 30.302248 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -3.82
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4