(4aS,7aR)-1-(5-fluoro-2-methylbenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 536761
• 分子式: C18H19FN4O3S
• 平均质量: 390.4318632
• 单一同位素质量: 390.11618971
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3c(ccc(c3)F)C)CCN([C@@H]2C1)c1ncccn1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1)C
• InChI: InChI=1S/C18H19FN4O3S/c1-12-3-4-13(19)9-14(12)17(24)22-7-8-23(18-20-5-2-6-21-18)16-11-27(25,26)10-15(16)22/h2-6,9,15-16H,7-8,10-11H2,1H3/t15-,16+/m0/s1
• InChIKey: UDLBNZIOBKMELJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-fluoro-2-methylbenzoyl)-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-fluoro-2-methylbenzoyl)-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(5-fluoro-2-methylbenzoyl)-4-pyrimidin-2-yloctahydrothieno[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): 1.1989518
• LogD (pH = 7.4): 1.2007451
• Log P: 1.200768
• 摩尔折射率: 98.2885 cm^3
• 极化性: 37.42365 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -3.02
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2