2-[(4aS,7aR)-6,6-dioxo-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]acetic acid

• ChemBase编号: 829670
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(CC(=O)O)CCN2Cc2ncccc2)C1
• Canonical SMILES: OC(=O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C14H19N3O4S/c18-14(19)8-17-6-5-16(7-11-3-1-2-4-15-11)12-9-22(20,21)10-13(12)17/h1-4,12-13H,5-10H2,(H,18,19)/t12-,13+/m1/s1
• InChIKey: KISXIHJBFWKNAQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8815166
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6771262
• LogD (pH = 7.4): -4.368881
• Log P: -3.6688364
• 摩尔折射率: 78.9985 cm^3
• 极化性: 32.354027 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.95
• LOG S: -1.53
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4