3-[(4aR,7aS)-4-[(5-cyano-1H-pyrrol-3-yl)methyl]-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]propanoic acid

• ChemBase编号: 567636
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cc([nH]c1)C#N
• Canonical SMILES: N#Cc1[nH]cc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CCC(=O)O
• InChI: InChI=1S/C15H20N4O4S/c16-6-12-5-11(7-17-12)8-19-4-3-18(2-1-15(20)21)13-9-24(22,23)10-14(13)19/h5,7,13-14,17H,1-4,8-10H2,(H,20,21)/t13-,14+/m1/s1
• InChIKey: WCINDIFKQGBLMD-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0241058
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.4734988
• LogD (pH = 7.4): -4.113848
• Log P: -3.4529042
• 摩尔折射率: 86.7349 cm^3
• 极化性: 34.658997 Å^3
• 极化表面积: 117.5 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: -0.93
• LOG S: -3.31
• 极化表面积: 117.5 Å^2
• 可自由旋转的化学键: 5