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

• ChemBase编号: 592309
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(cc3)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H26N2O2S/c1-14-2-4-15(5-3-14)10-19-8-9-20(11-16-6-7-16)18-13-23(21,22)12-17(18)19/h2-5,16-18H,6-13H2,1H3/t17-,18+/m0/s1
• InChIKey: ZXDYICWWVZRMTB-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(4-methylbenzyl)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): 0.49639207
• LogD (pH = 7.4): 1.733881
• Log P: 1.8356518
• 摩尔折射率: 92.5762 cm^3
• 极化性: 37.386005 Å^3
• 极化表面积: 40.62 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: 4
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.09
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4