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

• ChemBase编号: 535500
• 分子式: C18H23FN2O4S
• 平均质量: 382.4496232
• 单一同位素质量: 382.13625645
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C3CC3)CCN([C@H]2C1)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C1CC1)F
• InChI: InChI=1S/C18H23FN2O4S/c1-25-17-5-4-14(19)8-13(17)9-20-6-7-21(18(22)12-2-3-12)16-11-26(23,24)10-15(16)20/h4-5,8,12,15-16H,2-3,6-7,9-11H2,1H3/t15-,16+/m0/s1
• InChIKey: CFYNUTDWDHBZQM-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-cyclopropanecarbonyl-4-[(5-fluoro-2-methoxyphenyl)methyl]-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aR*,7aS*)-1-(cyclopropylcarbonyl)-4-(5-fluoro-2-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): 0.52017695
• LogD (pH = 7.4): 0.5332057
• Log P: 0.5333743
• 摩尔折射率: 93.943 cm^3
• 极化性: 37.5793 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.83
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4