(4aS,7aR)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(pyrimidin-2-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 495578
• 分子式: C18H18N6O3S
• 平均质量: 398.43892
• 单一同位素质量: 398.11610947
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(c4ncccn4)CC2)CS(=O)(=O)C3)n2c(nc1)cccc2
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)c1ncccn1
• InChI: InChI=1S/C18H18N6O3S/c25-17(13-10-21-16-4-1-2-7-22(13)16)23-8-9-24(18-19-5-3-6-20-18)15-12-28(26,27)11-14(15)23/h1-7,10,14-15H,8-9,11-12H2/t14-,15+/m0/s1
• InChIKey: RDMSNFGUOVSVSK-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(pyrimidin-2-yl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(pyrimidin-2-yl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-4-pyrimidin-2-yloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8317396
• LogD (pH = 7.4): -0.7502124
• Log P: -0.7490506
• 摩尔折射率: 102.7868 cm^3
• 极化性: 38.934074 Å^3
• 极化表面积: 100.77 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: 6
• 质子供体: 0
• Log P: 0.25
• LOG S: -3.63
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 2