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

• ChemBase编号: 424106
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnccc3)CCN([C@@H]2C1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccccc1CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cccnc1
• InChI: InChI=1S/C20H23N3O3S/c1-15-5-2-3-6-17(15)12-22-9-10-23(19-14-27(25,26)13-18(19)22)20(24)16-7-4-8-21-11-16/h2-8,11,18-19H,9-10,12-14H2,1H3/t18-,19+/m1/s1
• InChIKey: XXYGVEAECXJSAO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-[(2-methylphenyl)methyl]-4-(pyridine-3-carbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-[(2-methylphenyl)methyl]-4-(pyridine-3-carbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(2-methylbenzyl)-4-(3-pyridinylcarbonyl)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): 0.76121306
• LogD (pH = 7.4): 0.91610646
• Log P: 0.91847086
• 摩尔折射率: 103.419 cm^3
• 极化性: 40.763428 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -2.53
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3