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

• ChemBase编号: 659726
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CCC)n2c(nc1C)nccc2
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C17H23N5O3S/c1-3-6-20-8-9-21(14-11-26(24,25)10-13(14)20)16(23)15-12(2)19-17-18-5-4-7-22(15)17/h4-5,7,13-14H,3,6,8-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XBSFOWNJCLXPHY-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-4-propyloctahydrothieno[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): -1.5625137
• LogD (pH = 7.4): -1.3407072
• Log P: -1.3370005
• 摩尔折射率: 98.3953 cm^3
• 极化性: 37.902657 Å^3
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.36
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 3