(4aR,7aS)-1-benzyl-4-(3-hydroxypyridine-2-carbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 416461
• 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)c3ncccc3O)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: Oc1cccnc1C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O4S/c23-17-7-4-8-20-18(17)19(24)22-10-9-21(11-14-5-2-1-3-6-14)15-12-27(25,26)13-16(15)22/h1-8,15-16,23H,9-13H2/t15-,16+/m1/s1
• InChIKey: RPQGSBBIOVXFDS-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(3-hydroxypyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(3-hydroxypyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-benzyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5187197
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0588522
• LogD (pH = 7.4): 0.8966943
• Log P: 1.1373345
• 摩尔折射率: 99.9867 cm^3
• 极化性: 39.63858 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: 1.09
• LOG S: -2.96
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3