(4aS,7aR)-1-(2-methylpyrimidine-5-carbonyl)-4-pentanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 476993
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3cnc(nc3)C)CCN([C@@H]2C1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C17H24N4O4S/c1-3-4-5-16(22)20-6-7-21(15-11-26(24,25)10-14(15)20)17(23)13-8-18-12(2)19-9-13/h8-9,14-15H,3-7,10-11H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ANTLZTXKZVXVSB-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(2-methylpyrimidine-5-carbonyl)-4-pentanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(2-methylpyrimidine-5-carbonyl)-4-pentanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(2-methyl-5-pyrimidinyl)carbonyl]-4-pentanoyloctahydrothieno[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): -0.73290795
• LogD (pH = 7.4): -0.73288953
• Log P: -0.7328893
• 摩尔折射率: 95.3109 cm^3
• 极化性: 37.43776 Å^3
• 极化表面积: 100.54 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: 6
• 质子供体: 0
• Log P: -1.05
• LOG S: -2.39
• 极化表面积: 100.54 Å^2
• 可自由旋转的化学键: 4