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

• ChemBase编号: 627015
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(OC)ccc3)CCN2Cc2ncccc2)C1
• Canonical SMILES: COc1cccc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O3S/c1-26-18-7-4-5-16(11-18)12-22-9-10-23(13-17-6-2-3-8-21-17)20-15-27(24,25)14-19(20)22/h2-8,11,19-20H,9-10,12-15H2,1H3/t19-,20+/m0/s1
• InChIKey: WLLPZEDUZBIGAC-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(3-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(3-methoxybenzyl)-4-(2-pyridinylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5686713
• LogD (pH = 7.4): 0.9641233
• Log P: 0.9722544
• 摩尔折射率: 103.9897 cm^3
• 极化性: 42.03789 Å^3
• 极化表面积: 62.74 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: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.03
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5