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

• ChemBase编号: 644236
• 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]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1ccc(C(=O)N)cc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C17H23N3O5S/c18-17(23)13-3-1-12(2-4-13)9-20-8-7-19(6-5-16(21)22)14-10-26(24,25)11-15(14)20/h1-4,14-15H,5-11H2,(H2,18,23)(H,21,22)/t14-,15+/m1/s1
• InChIKey: ZQRXEVDFQFLIPJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0975165
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4913409
• LogD (pH = 7.4): -4.1098285
• Log P: -3.4732988
• 摩尔折射率: 95.4554 cm^3
• 极化性: 37.940582 Å^3
• 极化表面积: 121.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.32
• LOG S: -2.16
• 极化表面积: 121.01 Å^2
• 可自由旋转的化学键: 6