(4aS,7aR)-1-(1-methyl-1H-imidazole-5-carbonyl)-4-propanoyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 465048
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3n(cnc3)C)CCN([C@@H]2C1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1cncn1C
• InChI: InChI=1S/C14H20N4O4S/c1-3-13(19)17-4-5-18(12-8-23(21,22)7-11(12)17)14(20)10-6-15-9-16(10)2/h6,9,11-12H,3-5,7-8H2,1-2H3/t11-,12+/m1/s1
• InChIKey: IDTRLHTWHQBWSP-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(1-methyl-1H-imidazole-5-carbonyl)-4-propanoyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-methylimidazole-4-carbonyl)-4-propanoyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(1-methyl-1H-imidazol-5-yl)carbonyl]-4-propionyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2588668
• LogD (pH = 7.4): -2.1508534
• Log P: -2.149114
• 摩尔折射率: 82.5492 cm^3
• 极化性: 32.40467 Å^3
• 极化表面积: 92.58 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: 5
• 质子供体: 0
• Log P: -1.87
• LOG S: -1.4
• 极化表面积: 92.58 Å^2
• 可自由旋转的化学键: 2