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

• ChemBase编号: 327181
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)N(c3ccccc3)C)CCN([C@@H]2C1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C17H23N3O5S/c1-18(13-5-3-2-4-6-13)17(23)20-10-9-19(8-7-16(21)22)14-11-26(24,25)12-15(14)20/h2-6,14-15H,7-12H2,1H3,(H,21,22)/t14-,15+/m1/s1
• InChIKey: BKJOJVVJZMNWKG-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 94.2833 cm^3
• 极化性: 37.768055 Å^3
• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 2.8165116
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7349524
• LogD (pH = 7.4): -3.8551931
• Log P: -2.4401436

Provided by Chembridge

• 极化表面积: 98.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.66