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

• ChemBase编号: 651805
• 分子式: C19H27FN2O3S
• 平均质量: 382.4926832
• 单一同位素质量: 382.17264195
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3cc(c(cc3)F)C)CCN([C@@H]2C1)CC(C)C
• Canonical SMILES: CC(CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1ccc(c(c1)C)F)C
• InChI: InChI=1S/C19H27FN2O3S/c1-13(2)10-21-6-7-22(18-12-26(24,25)11-17(18)21)19(23)9-15-4-5-16(20)14(3)8-15/h4-5,8,13,17-18H,6-7,9-12H2,1-3H3/t17-,18+/m1/s1
• InChIKey: XKUZAUMGOQZOPR-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-(2-methylpropyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(4-fluoro-3-methylphenyl)acetyl]-4-(2-methylpropyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(4-fluoro-3-methylphenyl)acetyl]-4-isobutyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2614917
• LogD (pH = 7.4): 1.7664825
• Log P: 1.7788407
• 摩尔折射率: 98.9753 cm^3
• 极化性: 39.338543 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.22
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4