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

• ChemBase编号: 536096
• 分子式: C17H25FN2O4S
• 平均质量: 372.4548032
• 单一同位素质量: 372.15190651
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(ccc(c1)OC)F)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C17H25FN2O4S/c1-23-8-7-19-5-6-20(17-12-25(21,22)11-16(17)19)10-13-9-14(24-2)3-4-15(13)18/h3-4,9,16-17H,5-8,10-12H2,1-2H3/t16-,17+/m1/s1
• InChIKey: HUXSLSTXBISXNU-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.010702235
• LogD (pH = 7.4): 0.46840468
• Log P: 0.47970828
• 摩尔折射率: 93.3161 cm^3
• 极化性: 37.443996 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.13
• LOG S: -1.02
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6