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

• ChemBase编号: 737216
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cc(c(cc3)C)O)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ccc(c(c1)O)C
• InChI: InChI=1S/C17H22N2O6S/c1-11-2-3-12(8-15(11)20)17(23)19-7-6-18(5-4-16(21)22)13-9-26(24,25)10-14(13)19/h2-3,8,13-14,20H,4-7,9-10H2,1H3,(H,21,22)/t13-,14+/m1/s1
• InChIKey: WJJXMORGRICXCR-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.760958
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.4793966
• LogD (pH = 7.4): -3.5837023
• Log P: -2.167425
• 摩尔折射率: 93.7282 cm^3
• 极化性: 36.997963 Å^3
• 极化表面积: 115.22 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: -0.38
• LOG S: -2.39
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 4