(4aS,7aR)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-methyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 429654
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N1[C@@H]2[C@@H](CS(=O)(=O)C2)N(CC1)C
• Canonical SMILES: CN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C17H21N5O3S/c1-21-7-8-22(13-10-26(24,25)9-12(13)21)17(23)15-14(16(18)20-19-15)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H3,18,19,20)/t12-,13+/m1/s1
• InChIKey: KBQGIKZVLBITCW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-methyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(5-amino-4-phenyl-1H-pyrazole-3-carbonyl)-4-methyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 3-{[(4aS*,7aR*)-4-methyl-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-4-phenyl-1H-pyrazol-5-amine

理论计算性质

JChem

• Acid pKa: 12.229737
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.58784586
• LogD (pH = 7.4): -0.5052936
• Log P: -0.5041265
• 摩尔折射率: 98.3274 cm^3
• 极化性: 39.212254 Å^3
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.35
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 2