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

• ChemBase编号: 423566
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)C)C)CCN2Cc2ncccc2)C1
• Canonical SMILES: Cc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C21H27N3O2S/c1-16-6-7-18(11-17(16)2)12-23-9-10-24(13-19-5-3-4-8-22-19)21-15-27(25,26)14-20(21)23/h3-8,11,20-21H,9-10,12-15H2,1-2H3/t20-,21+/m0/s1
• InChIKey: VHCGSFHHTBVSDQ-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3,4-dimethylbenzyl)-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): 1.475744
• LogD (pH = 7.4): 2.1369138
• Log P: 2.1567686
• 摩尔折射率: 107.6089 cm^3
• 极化性: 43.04885 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: 1.38
• LOG S: -0.88
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4