(4aS,7aR)-1-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridin-3-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 748582
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(cc3)C(C)C)CCN2Cc2cnccc2)C1
• Canonical SMILES: CC(c1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1cccnc1)C
• InChI: InChI=1S/C22H29N3O2S/c1-17(2)20-7-5-18(6-8-20)13-24-10-11-25(14-19-4-3-9-23-12-19)22-16-28(26,27)15-21(22)24/h3-9,12,17,21-22H,10-11,13-16H2,1-2H3/t21-,22+/m0/s1
• InChIKey: JOIGALTYICEICG-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridin-3-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-isopropylphenyl)methyl]-4-(pyridin-3-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-isopropylbenzyl)-4-(3-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): 1.5806862
• LogD (pH = 7.4): 2.2714264
• Log P: 2.293463
• 摩尔折射率: 112.2395 cm^3
• 极化性: 44.967255 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: 1.79
• LOG S: -1.33
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5