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

• ChemBase编号: 706218
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3[nH]nc(c3)CCC)CCN([C@@H]2C1)CC=C(C)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C
• InChI: InChI=1S/C18H28N4O3S/c1-4-5-14-10-15(20-19-14)18(23)22-9-8-21(7-6-13(2)3)16-11-26(24,25)12-17(16)22/h6,10,16-17H,4-5,7-9,11-12H2,1-3H3,(H,19,20)/t16-,17+/m1/s1
• InChIKey: CGKOSDXOWTZMCU-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.761412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6826005
• LogD (pH = 7.4): 0.7572482
• Log P: 0.76015466
• 摩尔折射率: 102.4246 cm^3
• 极化性: 39.714397 Å^3
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.86
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5