3-[(4aR,7aS)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 763857
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1c(c(=O)c(c[nH]1)C)C
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C17H25N3O5S/c1-11-7-18-13(12(2)17(11)23)8-20-6-5-19(4-3-16(21)22)14-9-26(24,25)10-15(14)20/h7,14-15H,3-6,8-10H2,1-2H3,(H,18,23)(H,21,22)/t14-,15+/m1/s1
• InChIKey: MSBKYWBDEVSYSK-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4aR,7aS)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• IUPAC传统名: 3-[(4aR,7aS)-4-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-6,6-dioxo-hexahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]propanoic acid
• 别名: 3-[(4aR*,7aS*)-4-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.1137793
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.0437112
• LogD (pH = 7.4): -4.0451283
• Log P: -2.9525137
• 摩尔折射率: 97.1965 cm^3
• 极化性: 38.403793 Å^3
• 极化表面积: 107.02 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: 2
• Log P: -0.78
• LOG S: -3.4
• 极化表面积: 110.78 Å^2
• 可自由旋转的化学键: 5