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

• ChemBase编号: 692210
• 分子式: C14H23N5O2S
• 平均质量: 325.42972
• 单一同位素质量: 325.157246
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)N(C)C)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C14H23N5O2S/c1-17(2)14-15-6-11(7-16-14)8-19-5-4-18(3)12-9-22(20,21)10-13(12)19/h6-7,12-13H,4-5,8-10H2,1-3H3/t12-,13+/m1/s1
• InChIKey: WKJMFJLTDXIPIO-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1403607
• LogD (pH = 7.4): -0.6085479
• Log P: -0.5950274
• 摩尔折射率: 86.6319 cm^3
• 极化性: 33.88867 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.8
• LOG S: 0.12
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 3