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

• ChemBase编号: 773239
• 分子式: C18H23FN4O3S
• 平均质量: 394.4636232
• 单一同位素质量: 394.14748984
• SMILES: S1(=O)(=O)C[C@H]2[C@H](N(Cc3ncc[nH]3)CCN2Cc2c(ccc(c2)F)OC)C1
• Canonical SMILES: COc1ccc(cc1CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1ncc[nH]1)F
• InChI: InChI=1S/C18H23FN4O3S/c1-26-17-3-2-14(19)8-13(17)9-22-6-7-23(10-18-20-4-5-21-18)16-12-27(24,25)11-15(16)22/h2-5,8,15-16H,6-7,9-12H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: IYRFQFPLHPFZEZ-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5004944
• LogD (pH = 7.4): 0.17913038
• Log P: 0.20585333
• 摩尔折射率: 99.167 cm^3
• 极化性: 39.47421 Å^3
• 极化表面积: 78.53 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: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.5
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5