(4aS,7aR)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 703725
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)Cn3nc(c(cc3=O)C)C)CCN([C@@H]2C1)CCO
• Canonical SMILES: OCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C16H24N4O5S/c1-11-7-15(22)20(17-12(11)2)8-16(23)19-4-3-18(5-6-21)13-9-26(24,25)10-14(13)19/h7,13-14,21H,3-6,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: UNOQVXVYBYCTIS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-4-(2-hydroxyethyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[2-(3,4-dimethyl-6-oxopyridazin-1-yl)acetyl]-4-(2-hydroxyethyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{2-[(4aS*,7aR*)-4-(2-hydroxyethyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-2-oxoethyl}-5,6-dimethylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 15.265831
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6998177
• LogD (pH = 7.4): -2.6234357
• Log P: -2.6223698
• 摩尔折射率: 94.676 cm^3
• 极化性: 37.378098 Å^3
• 极化表面积: 110.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.79
• LOG S: -1.78
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 4