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

• ChemBase编号: 739425
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCC(=O)O)CCN2Cc1cnccc1
• Canonical SMILES: OC(=O)CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1
• InChI: InChI=1S/C15H21N3O4S/c19-15(20)3-5-17-6-7-18(9-12-2-1-4-16-8-12)14-11-23(21,22)10-13(14)17/h1-2,4,8,13-14H,3,5-7,9-11H2,(H,19,20)/t13-,14+/m1/s1
• InChIKey: QWKIJBUEMFIGDT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7756858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.543662
• LogD (pH = 7.4): -4.2056007
• Log P: -3.528741
• 摩尔折射率: 84.2201 cm^3
• 极化性: 34.183525 Å^3
• 极化表面积: 90.81 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: 1
• Log P: -1.34
• LOG S: -1.3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 5