(4aR,7aS)-1-benzyl-4-(1-methylcyclopropanecarbonyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 344317
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)C3(CC3)C)CCN([C@@H]2C1)Cc1ccccc1
• Canonical SMILES: O=C(C1(C)CC1)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ccccc1
• InChI: InChI=1S/C18H24N2O3S/c1-18(7-8-18)17(21)20-10-9-19(11-14-5-3-2-4-6-14)15-12-24(22,23)13-16(15)20/h2-6,15-16H,7-13H2,1H3/t15-,16+/m1/s1
• InChIKey: GDMUKYBXMQBIEI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-benzyl-4-(1-methylcyclopropanecarbonyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-benzyl-4-(1-methylcyclopropanecarbonyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-benzyl-4-[(1-methylcyclopropyl)carbonyl]octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9860768
• LogD (pH = 7.4): 1.1026496
• Log P: 1.104358
• 摩尔折射率: 91.7644 cm^3
• 极化性: 37.15605 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.01
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3