(4aS,7aR)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-4-propyl-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 849240
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)CCc3n[nH]c(=O)cc3)CCN([C@@H]2C1)CCC
• Canonical SMILES: CCCN1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C16H24N4O4S/c1-2-7-19-8-9-20(14-11-25(23,24)10-13(14)19)16(22)6-4-12-3-5-15(21)18-17-12/h3,5,13-14H,2,4,6-11H2,1H3,(H,18,21)/t13-,14+/m1/s1
• InChIKey: PDTDEWCGBIWHOV-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-4-propyl-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4-propyl-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 6-{3-[(4aS*,7aR*)-6,6-dioxido-4-propylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]-3-oxopropyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.502827
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6369846
• LogD (pH = 7.4): -1.3312914
• Log P: -1.3252845
• 摩尔折射率: 93.2112 cm^3
• 极化性: 36.70802 Å^3
• 极化表面积: 99.15 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: 1
• Log P: -0.64
• LOG S: -2.65
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 5