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

• ChemBase编号: 340476
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CS(=O)(=O)C3)N(CC2)CC=C(C)C)n[nH]c2c1CCC2
• Canonical SMILES: CC(=CCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H26N4O3S/c1-12(2)6-7-21-8-9-22(16-11-26(24,25)10-15(16)21)18(23)17-13-4-3-5-14(13)19-20-17/h6,15-16H,3-5,7-11H2,1-2H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: YGXFZUWIDZEDFR-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.911349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6556846
• LogD (pH = 7.4): 0.72041726
• Log P: 0.72130835
• 摩尔折射率: 101.2684 cm^3
• 极化性: 38.9242 Å^3
• 极化表面积: 86.37 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.51
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 3