3-({4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}(methyl)amino)-N-methylpropanamide

• ChemBase编号: 646605
• 分子式: C15H24N6O3S
• 平均质量: 368.45446
• 单一同位素质量: 368.16305966
• SMILES: S1(=O)(=O)C[C@H]2N(c3nc(ncc3)N(CCC(=O)NC)C)CCN[C@H]2C1
• Canonical SMILES: CNC(=O)CCN(c1nccc(n1)N1CCN[C@@H]2[C@H]1CS(=O)(=O)C2)C
• InChI: InChI=1S/C15H24N6O3S/c1-16-14(22)4-7-20(2)15-18-5-3-13(19-15)21-8-6-17-11-9-25(23,24)10-12(11)21/h3,5,11-12,17H,4,6-10H2,1-2H3,(H,16,22)/t11-,12+/m0/s1
• InChIKey: DMXXMFOARMPOBB-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[(4aR,7aS)-6,6-dioxo-octahydro-6λ^6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}(methyl)amino)-N-methylpropanamide
• IUPAC传统名: 3-({4-[(4aR,7aS)-6,6-dioxo-hexahydro-2H-6λ^6-thieno[3,4-b]piperazin-1-yl]pyrimidin-2-yl}(methyl)amino)-N-methylpropanamide
• 别名: N~3~-{4-[(4aR*,7aS*)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]pyrimidin-2-yl}-N~1~,N~3~-dimethyl-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.241125
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.4829772
• LogD (pH = 7.4): -1.3273301
• Log P: -1.0852412
• 摩尔折射率: 95.0395 cm^3
• 极化性: 36.61721 Å^3
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.18
• 极化表面积: 107.53 Å^2
• 可自由旋转的化学键: 5