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

• ChemBase编号: 706304
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: c1(nc2n(c1)cccn2)C(=O)N1[C@@H]2[C@H](N(C(=O)CC)CC1)CS(=O)(=O)C2
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cn2c(n1)nccc2
• InChI: InChI=1S/C16H19N5O4S/c1-2-14(22)20-6-7-21(13-10-26(24,25)9-12(13)20)15(23)11-8-19-5-3-4-17-16(19)18-11/h3-5,8,12-13H,2,6-7,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: XYYLJPLQSDJARZ-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{imidazo[1,2-a]pyrimidine-2-carbonyl}-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-(imidazo[1,2-a]pyrimidin-2-ylcarbonyl)-4-propionyloctahydrothieno[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): -1.9544337
• LogD (pH = 7.4): -1.9544218
• Log P: -1.9544216
• 摩尔折射率: 93.1798 cm^3
• 极化性: 35.909344 Å^3
• 极化表面积: 104.95 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: -1.78
• LOG S: -1.74
• 极化表面积: 104.95 Å^2
• 可自由旋转的化学键: 2