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

• ChemBase编号: 548626
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3ccc(cc3)CC)CCN2CC2CC2)C1
• Canonical SMILES: CCc1ccc(cc1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O2S/c1-2-15-3-5-16(6-4-15)11-20-9-10-21(12-17-7-8-17)19-14-24(22,23)13-18(19)20/h3-6,17-19H,2,7-14H2,1H3/t18-,19+/m0/s1
• InChIKey: VGNZNIASORRIIA-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.1792173
• Log P: 2.2802205
• 摩尔折射率: 97.1772 cm^3
• 极化性: 39.22751 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94445604

Provided by Chembridge

• Log P: 2.24
• LOG S: -2.65
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0