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

• ChemBase编号: 437970
• 分子式: C15H22N4O3S2
• 平均质量: 370.49018
• 单一同位素质量: 370.11333258
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cc3n4c(=NCCC4)sc3)CCN([C@@H]2C1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cc1csc2=NCCCn12
• InChI: InChI=1S/C15H22N4O3S2/c1-17-5-6-19(13-10-24(21,22)9-12(13)17)14(20)7-11-8-23-15-16-3-2-4-18(11)15/h8,12-13H,2-7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: XBEWCAVQHJORJJ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-methyl-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-methyl-4-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}acetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-ylacetyl)-4-methyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.096006
• LogD (pH = 7.4): -1.8134732
• Log P: -1.7223946
• 摩尔折射率: 94.5388 cm^3
• 极化性: 37.133694 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.77
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 2