(4aS,7aR)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 417686
• 分子式: C17H24N6O3S
• 平均质量: 392.47586
• 单一同位素质量: 392.16305966
• SMILES: c1(C(=O)N2[C@@H]3[C@H](N(Cc4nc[nH]c4)CC2)CS(=O)(=O)C3)n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)Cc1c[nH]cn1)C
• InChI: InChI=1S/C17H24N6O3S/c1-3-12-6-14(21(2)20-12)17(24)23-5-4-22(8-13-7-18-11-19-13)15-9-27(25,26)10-16(15)23/h6-7,11,15-16H,3-5,8-10H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: ZLNYKZQBBSTQQY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-4-(1H-imidazol-4-ylmethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-ethyl-2-methylpyrazole-3-carbonyl)-4-(1H-imidazol-4-ylmethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: (4aS*,7aR*)-1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(1H-imidazol-4-ylmethyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide

理论计算性质

JChem

• Acid pKa: 12.908468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8862953
• LogD (pH = 7.4): -1.2620847
• Log P: -1.2345091
• 摩尔折射率: 110.9666 cm^3
• 极化性: 38.97696 Å^3
• 极化表面积: 104.19 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: 1
• Log P: -2.32
• LOG S: -1.39
• 极化表面积: 104.19 Å^2
• 可自由旋转的化学键: 4