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

• ChemBase编号: 666209
• 分子式: C16H28N2O4S
• 平均质量: 344.46952
• 单一同位素质量: 344.17697839
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2CC1CCCCC1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)CC1CCCCC1
• InChI: InChI=1S/C16H28N2O4S/c19-16(20)6-7-17-8-9-18(10-13-4-2-1-3-5-13)15-12-23(21,22)11-14(15)17/h13-15H,1-12H2,(H,19,20)/t14-,15+/m1/s1
• InChIKey: AHJDAPAPVVJSJQ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.503753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0599995
• LogD (pH = 7.4): -2.3016984
• Log P: -2.0644782
• 摩尔折射率: 87.5094 cm^3
• 极化性: 35.7952 Å^3
• 极化表面积: 77.92 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.76
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5