(4aR,7aS)-1-(3-methylbut-2-en-1-yl)-4-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 554463
• 分子式: C19H32N4O2S
• 平均质量: 380.54798
• 单一同位素质量: 380.22459728
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CC=C(C)C)CCN2Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)CC=C(C)C)C
• InChI: InChI=1S/C19H32N4O2S/c1-14(2)5-6-22-7-8-23(19-13-26(24,25)12-18(19)22)11-17-10-16(20-21-17)9-15(3)4/h5,10,15,18-19H,6-9,11-13H2,1-4H3,(H,20,21)/t18-,19+/m1/s1
• InChIKey: YHGBYZVOEIJUET-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2353443
• LogD (pH = 7.4): 1.7302876
• Log P: 1.7422266
• 摩尔折射率: 106.6997 cm^3
• 极化性: 42.047543 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6