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

• ChemBase编号: 685773
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1cnc(nc1)N(C)C)CCOC
• Canonical SMILES: COCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H27N5O3S/c1-19(2)16-17-8-13(9-18-16)10-21-5-4-20(6-7-24-3)14-11-25(22,23)12-15(14)21/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
• InChIKey: DYKLMSSTDWBWIT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.1487501
• LogD (pH = 7.4): -0.65393686
• Log P: -0.6420029
• 摩尔折射率: 97.6754 cm^3
• 极化性: 38.27783 Å^3
• 极化表面积: 78.87 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: 7
• 质子供体: 0
• Log P: -1.06
• LOG S: 0.02
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6