(4aS,7aR)-1-(2-hydroxybenzoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 328561
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 387.12527717
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(O)cccc3)CCN([C@@H]2C1)Cc1ncccc1
• Canonical SMILES: Oc1ccccc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C19H21N3O4S/c23-18-7-2-1-6-15(18)19(24)22-10-9-21(11-14-5-3-4-8-20-14)16-12-27(25,26)13-17(16)22/h1-8,16-17,23H,9-13H2/t16-,17+/m1/s1
• InChIKey: ADOBLQMJHXMCRV-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-hydroxybenzoyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-hydroxybenzoyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-6,6-dioxido-4-(2-pyridinylmethyl)hexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 8.170407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80926025
• LogD (pH = 7.4): 0.76512194
• Log P: 0.832956
• 摩尔折射率: 99.8365 cm^3
• 极化性: 39.630314 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.31
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3