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

• ChemBase编号: 692530
• 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](N(Cc3ccc(cc3)C)CCN2Cc2ncccc2)C1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2S/c1-16-5-7-17(8-6-16)12-22-10-11-23(13-18-4-2-3-9-21-18)20-15-26(24,25)14-19(20)22/h2-9,19-20H,10-15H2,1H3/t19-,20+/m0/s1
• InChIKey: DXWVRURUFVBCAP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-methylphenyl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-methylphenyl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(4-methylbenzyl)-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): 1.0365813
• LogD (pH = 7.4): 1.6273577
• Log P: 1.643347
• 摩尔折射率: 102.5677 cm^3
• 极化性: 41.284145 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: 0.92
• LOG S: -0.39
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4