(4aR,7aS)-1-(2-methoxyacetyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 763777
• 分子式: C15H20N6O4S
• 平均质量: 380.4221
• 单一同位素质量: 380.12667415
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)COC)CCN([C@H]2C1)Cc1nc2n(n1)cccn2
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1nn2c(n1)nccc2
• InChI: InChI=1S/C15H20N6O4S/c1-25-8-14(22)20-6-5-19(11-9-26(23,24)10-12(11)20)7-13-17-15-16-3-2-4-21(15)18-13/h2-4,11-12H,5-10H2,1H3/t11-,12+/m0/s1
• InChIKey: WYZMJBZRQMTBSN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aR,7aS)-1-(2-methoxyacetyl)-4-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.766748
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.4634204
• LogD (pH = 7.4): -1.4630835
• Log P: -1.4630792
• 摩尔折射率: 103.3752 cm^3
• 极化性: 36.240215 Å^3
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: -1.13
• LOG S: -2.32
• 极化表面积: 110.0 Å^2
• 可自由旋转的化学键: 4