(4aS,7aR)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 728356
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(nccc1)N)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cccnc1N
• InChI: InChI=1S/C14H22N4O3S/c15-14-11(2-1-3-16-14)8-18-5-4-17(6-7-19)12-9-22(20,21)10-13(12)18/h1-3,12-13,19H,4-10H2,(H2,15,16)/t12-,13+/m1/s1
• InChIKey: ZKQSCIWEMSXXGN-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-aminopyridin-3-yl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(2-aminopyridin-3-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.3458126
• LogD (pH = 7.4): -1.6191562
• Log P: -1.6005898
• 摩尔折射率: 84.7423 cm^3
• 极化性: 33.568947 Å^3
• 极化表面积: 99.76 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: 6
• 质子供体: 2
• Log P: -1.52
• LOG S: 0.49
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4