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

• ChemBase编号: 402835
• 分子式: C18H25FN2O2S
• 平均质量: 352.4667032
• 单一同位素质量: 352.16207727
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3cc(c(cc3)F)C)CCN2CC2CC2)C1
• Canonical SMILES: Fc1ccc(cc1C)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C18H25FN2O2S/c1-13-8-15(4-5-16(13)19)10-21-7-6-20(9-14-2-3-14)17-11-24(22,23)12-18(17)21/h4-5,8,14,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1
• InChIKey: DXZGABAFIKQVTR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(4-fluoro-3-methylphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(4-fluoro-3-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): 0.7128093
• LogD (pH = 7.4): 1.8917677
• Log P: 1.9783537
• 摩尔折射率: 92.7926 cm^3
• 极化性: 37.05777 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: 1.76
• LOG S: -2.27
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4