(4aS,7aR)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 620068
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: S1(=O)(=O)C[C@H]2[C@@H](C1)N(CCN2Cc1n[nH]c(c1)C(C)(C)C)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-16(2,3)15-8-12(17-18-15)9-20-5-4-19(6-7-21)13-10-24(22,23)11-14(13)20/h8,13-14,21H,4-7,9-11H2,1-3H3,(H,17,18)/t13-,14+/m1/s1
• InChIKey: CKIFTSBYEAPROK-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-[(4aR*,7aS*)-4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.905885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.682548
• LogD (pH = 7.4): -0.30546314
• Log P: -0.29773563
• 摩尔折射率: 93.5939 cm^3
• 极化性: 37.41434 Å^3
• 极化表面积: 89.53 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: 6
• 质子供体: 2
• Log P: -0.13
• LOG S: -0.68
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5