(4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-fluoro-2,4-dimethylphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 587862
• 分子式: C19H27FN2O2S
• 平均质量: 366.4932832
• 单一同位素质量: 366.17772733
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(c(c(cc3)C)F)C)CCN2CC2CC2)C1
• Canonical SMILES: Cc1ccc(c(c1F)C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C19H27FN2O2S/c1-13-3-6-16(14(2)19(13)20)10-22-8-7-21(9-15-4-5-15)17-11-25(23,24)12-18(17)22/h3,6,15,17-18H,4-5,7-12H2,1-2H3/t17-,18+/m1/s1
• InChIKey: REIGMMYNGVDUSD-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-fluoro-2,4-dimethylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(3-fluoro-2,4-dimethylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(3-fluoro-2,4-dimethylbenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

Provided by Chembridge

• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.76

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2408059
• LogD (pH = 7.4): 2.407952
• Log P: 2.491775
• 摩尔折射率: 97.8338 cm^3
• 极化性: 38.82062 Å^3
• 极化表面积: 40.62 Å^2