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

• ChemBase编号: 565212
• 分子式: C18H25FN2O4S
• 平均质量: 384.4655032
• 单一同位素质量: 384.15190651
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1c(ccc(c1)F)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)F
• InChI: InChI=1S/C18H25FN2O4S/c1-12(2)18(22)21-7-6-20(15-10-26(23,24)11-16(15)21)9-13-8-14(19)4-5-17(13)25-3/h4-5,8,12,15-16H,6-7,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: LSSPUDMLYMSNBH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methylpropanoyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-methylpropanoyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(5-fluoro-2-methoxybenzyl)-4-isobutyryloctahydrothieno[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): 0.9839028
• LogD (pH = 7.4): 0.99693155
• Log P: 0.99710023
• 摩尔折射率: 95.7452 cm^3
• 极化性: 38.29146 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: 1.5
• LOG S: -3.28
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4