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

• ChemBase编号: 660847
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: S1(=O)(=O)C[C@@H]2[C@H](C1)N(CCN2Cc1ncccc1)CCc1ccccc1
• Canonical SMILES: O=S1(=O)C[C@H]2[C@@H](C1)N(CCN2CCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c24-26(25)15-19-20(16-26)23(14-18-8-4-5-10-21-18)13-12-22(19)11-9-17-6-2-1-3-7-17/h1-8,10,19-20H,9,11-16H2/t19-,20+/m0/s1
• InChIKey: MNOLDMRWOBUQMA-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-phenylethyl)-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(2-phenylethyl)-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): 0.56219435
• LogD (pH = 7.4): 1.3866998
• Log P: 1.4185869
• 摩尔折射率: 102.2815 cm^3
• 极化性: 41.287235 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.81
• LOG S: -0.29
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5