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

• ChemBase编号: 704931
• 分子式: C16H28N6O2S
• 平均质量: 368.49752
• 单一同位素质量: 368.19944517
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCCN(C)C)C)CCN[C@H]2C1
• Canonical SMILES: CN(CCCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C)C
• InChI: InChI=1S/C16H28N6O2S/c1-20(2)8-4-9-21(3)16-18-6-5-15(19-16)22-10-7-17-13-11-25(23,24)12-14(13)22/h5-6,13-14,17H,4,7-12H2,1-3H3/t13-,14+/m0/s1
• InChIKey: NQKZUOVGDDJZJQ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -5.892609
• LogD (pH = 7.4): -2.3702815
• Log P: -0.13836643
• 摩尔折射率: 100.4211 cm^3
• 极化性: 38.709507 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -1.0
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6