(4aR,7aS)-1-(2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}pyrimidin-4-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 352351
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(N(Cc4noc(c4)C)C)ncc3)CCN[C@H]2C1
• Canonical SMILES: Cc1onc(c1)CN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C16H22N6O3S/c1-11-7-12(20-25-11)8-21(2)16-18-4-3-15(19-16)22-6-5-17-13-9-26(23,24)10-14(13)22/h3-4,7,13-14,17H,5-6,8-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: WMFKVFJTIFUHTM-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}pyrimidin-4-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-{methyl[(5-methyl-1,2-oxazol-3-yl)methyl]amino}pyrimidin-4-yl)-hexahydro-2H-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-N-methyl-N-[(5-methylisoxazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.219501
• LogD (pH = 7.4): -0.07056967
• Log P: 0.15308104
• 摩尔折射率: 98.2187 cm^3
• 极化性: 37.23043 Å^3
• 极化表面积: 104.46 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: 7
• 质子供体: 1
• Log P: -0.14
• LOG S: -0.83
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4