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

• ChemBase编号: 865069
• 分子式: C19H20FN3O3S
• 平均质量: 389.4438032
• 单一同位素质量: 389.12094074
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)c3ncccc3)CCN([C@H]2C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H20FN3O3S/c20-15-5-3-4-14(10-15)11-22-8-9-23(18-13-27(25,26)12-17(18)22)19(24)16-6-1-2-7-21-16/h1-7,10,17-18H,8-9,11-13H2/t17-,18+/m0/s1
• InChIKey: KXEOJRQYBUYSBS-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(pyridine-2-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-fluorophenyl)methyl]-4-(pyridine-2-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-fluorobenzyl)-4-(2-pyridinylcarbonyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9118071
• LogD (pH = 7.4): 0.9333204
• Log P: 0.93360174
• 摩尔折射率: 98.2222 cm^3
• 极化性: 38.714565 Å^3
• 极化表面积: 70.58 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: 5
• 质子供体: 0
• Log P: 0.48
• LOG S: -2.45
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3