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

• ChemBase编号: 438150
• 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(Cc3cc(c(cc3)C)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H28N2O2S/c1-14-3-4-17(9-15(14)2)11-21-8-7-20(10-16-5-6-16)18-12-24(22,23)13-19(18)21/h3-4,9,16,18-19H,5-8,10-13H2,1-2H3/t18-,19+/m1/s1
• InChIKey: HYSMFMGCNJTHSZ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3,4-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3,4-dimethylbenzyl)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): 0.9797302
• LogD (pH = 7.4): 2.2404895
• Log P: 2.3490732
• 摩尔折射率: 97.6174 cm^3
• 极化性: 39.15053 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: 2.17
• LOG S: -2.59
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4