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

• ChemBase编号: 644662
• 分子式: C19H22ClN3O2S
• 平均质量: 391.91488
• 单一同位素质量: 391.11212564
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(Cl)cccc3)CCN2Cc2ncccc2)C1
• Canonical SMILES: Clc1ccccc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C19H22ClN3O2S/c20-17-7-2-1-5-15(17)11-22-9-10-23(12-16-6-3-4-8-21-16)19-14-26(24,25)13-18(19)22/h1-8,18-19H,9-14H2/t18-,19+/m0/s1
• InChIKey: YFLOHIANAVGHQW-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(2-chlorophenyl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(2-chlorophenyl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-chlorobenzyl)-4-(2-pyridinylmethyl)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): 1.5192374
• LogD (pH = 7.4): 1.7305467
• Log P: 1.7339704
• 摩尔折射率: 102.3313 cm^3
• 极化性: 41.392467 Å^3
• 极化表面积: 53.51 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: 5
• 质子供体: 0
• Log P: 1.05
• LOG S: -0.65
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4