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

• ChemBase编号: 423206
• 分子式: C18H30N4O3S
• 平均质量: 382.5208
• 单一同位素质量: 382.20386184
• SMILES: S1(=O)(=O)C[C@H]2N(C(=O)C(C)C)CCN([C@H]2C1)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCN([C@H]2[C@@H]1CS(=O)(=O)C2)C(=O)C(C)C)C
• InChI: InChI=1S/C18H30N4O3S/c1-12(2)7-14-8-15(20-19-14)9-21-5-6-22(18(23)13(3)4)17-11-26(24,25)10-16(17)21/h8,12-13,16-17H,5-7,9-11H2,1-4H3,(H,19,20)/t16-,17+/m0/s1
• InChIKey: UBPVJTNNSIMZTL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,7aS)-1-(2-methylpropanoyl)-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-(2-methylpropanoyl)-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-isobutyryloctahydrothieno[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): 0.8465726
• LogD (pH = 7.4): 0.8513358
• Log P: 0.8513969
• 摩尔折射率: 101.0541 cm^3
• 极化性: 40.162598 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: 1.43
• LOG S: -3.21
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5