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

• ChemBase编号: 593848
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1[C@@H]2[C@H](N(CC3CC3)CC1)CS(=O)(=O)C2
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC1CC1
• InChI: InChI=1S/C17H24N6O3S/c1-11-18-17-19-13(6-16(24)23(17)20-11)8-22-5-4-21(7-12-2-3-12)14-9-27(25,26)10-15(14)22/h6,12,14-15,24H,2-5,7-10H2,1H3/t14-,15+/m1/s1
• InChIKey: VISCLEISJNCSEU-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.600129
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.86027575
• LogD (pH = 7.4): -0.12924314
• Log P: -0.07383623
• 摩尔折射率: 110.4183 cm^3
• 极化性: 39.264877 Å^3
• 极化表面积: 103.93 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: 1
• Log P: -1.04
• LOG S: -0.17
• 极化表面积: 103.93 Å^2
• 可自由旋转的化学键: 4