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

• ChemBase编号: 596939
• 分子式: C16H26N4O4S
• 平均质量: 370.46704
• 单一同位素质量: 370.16747633
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3c([nH]nc3C)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H26N4O4S/c1-11-13(12(2)18-17-11)3-4-16(22)20-6-5-19(7-8-21)14-9-25(23,24)10-15(14)20/h14-15,21H,3-10H2,1-2H3,(H,17,18)/t14-,15+/m1/s1
• InChIKey: UGCYYFIGRXPMSJ-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.048302
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8169671
• LogD (pH = 7.4): -1.7331748
• Log P: -1.7320037
• 摩尔折射率: 94.2954 cm^3
• 极化性: 37.079765 Å^3
• 极化表面积: 106.6 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: -0.05
• LOG S: -3.17
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 5