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

• ChemBase编号: 864920
• 分子式: C17H28N2O5S
• 平均质量: 372.47962
• 单一同位素质量: 372.17189301
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CC3CCCCC3)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CC1CCCCC1
• InChI: InChI=1S/C17H28N2O5S/c20-16(10-13-4-2-1-3-5-13)19-9-8-18(7-6-17(21)22)14-11-25(23,24)12-15(14)19/h13-15H,1-12H2,(H,21,22)/t14-,15+/m1/s1
• InChIKey: PMJKSOPMRNMTSA-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9453986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1249802
• LogD (pH = 7.4): -3.2850618
• Log P: -1.8818591
• 摩尔折射率: 91.8129 cm^3
• 极化性: 37.37147 Å^3
• 极化表面积: 94.99 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: 1.37
• LOG S: -3.09
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 5