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

• ChemBase编号: 620709
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1c(cc(cc1)F)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1ccc(cc1C)F
• InChI: InChI=1S/C16H23FN2O3S/c1-12-8-14(17)3-2-13(12)9-19-5-4-18(6-7-20)15-10-23(21,22)11-16(15)19/h2-3,8,15-16,20H,4-7,9-11H2,1H3/t15-,16+/m1/s1
• InChIKey: MVELMRGTNPMBNC-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-(4-fluoro-2-methylbenzyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.592457
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14775552
• LogD (pH = 7.4): 0.4888073
• Log P: 0.5076744
• 摩尔折射率: 87.1429 cm^3
• 极化性: 34.756725 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.59
• LOG S: -1.19
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4