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

• ChemBase编号: 727762
• 分子式: C15H25N5O3S
• 平均质量: 355.4557
• 单一同位素质量: 355.16781069
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCCOC)C)CCN[C@H]2C1
• Canonical SMILES: COCCCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H25N5O3S/c1-19(7-3-9-23-2)15-17-5-4-14(18-15)20-8-6-16-12-10-24(21,22)11-13(12)20/h4-5,12-13,16H,3,6-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: HHRANWRIXYGYMS-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-{2-[(3-methoxypropyl)(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-methoxypropyl)(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-(3-methoxypropyl)-N-methylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.6033497
• LogD (pH = 7.4): -0.4473785
• Log P: -0.20398645
• 摩尔折射率: 93.4455 cm^3
• 极化性: 36.07032 Å^3
• 极化表面积: 87.66 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: -0.01
• LOG S: -0.78
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 6