(4aS,7aR)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(3-methylbut-2-en-1-yl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 792233
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC=C(C)C)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-5-14-13(4)17(20-19-14)18(23)22-9-8-21(7-6-12(2)3)15-10-26(24,25)11-16(15)22/h6,15-16H,5,7-11H2,1-4H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: FARNKKLMQJFYEN-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.680458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7459978
• LogD (pH = 7.4): 0.82783526
• Log P: 0.8290074
• 摩尔折射率: 102.8648 cm^3
• 极化性: 39.639713 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.8
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4