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

• ChemBase编号: 625826
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)CC)CCN([C@H]2C1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H25N5O3S/c1-4-15(22)21-6-5-20(13-10-25(23,24)11-14(13)21)9-12-7-17-16(18-8-12)19(2)3/h7-8,13-14H,4-6,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NXARGLHVRMLPLE-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.682922
• LogD (pH = 7.4): -0.6677935
• Log P: -0.6675972
• 摩尔折射率: 95.53 cm^3
• 极化性: 37.289787 Å^3
• 极化表面积: 86.71 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: 6
• 质子供体: 0
• Log P: -0.03
• LOG S: -3.16
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4