(4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-fluoro-5-methoxyphenyl)methyl]-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 509860
• 分子式: C18H25FN2O3S
• 平均质量: 368.4661032
• 单一同位素质量: 368.15699189
• SMILES: S1(=O)(=O)C[C@@H]2[C@@H](N(Cc3c(ccc(c3)OC)F)CCN2CC2CC2)C1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1)F
• InChI: InChI=1S/C18H25FN2O3S/c1-24-15-4-5-16(19)14(8-15)10-21-7-6-20(9-13-2-3-13)17-11-25(22,23)12-18(17)21/h4-5,8,13,17-18H,2-3,6-7,9-12H2,1H3/t17-,18+/m1/s1
• InChIKey: YVVQXILDGUVEFE-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-fluoro-5-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(cyclopropylmethyl)-4-[(2-fluoro-5-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylmethyl)-4-(2-fluoro-5-methoxybenzyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23245522
• LogD (pH = 7.4): 1.2513354
• Log P: 1.3072611
• 摩尔折射率: 94.2146 cm^3
• 极化性: 37.833107 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.98
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5