(1S,5R)-6-(cyclobutylmethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 673558
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)C3=NNC(=O)CC3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H24N4O3/c22-15-7-6-14(18-19-15)17(24)20-9-12-4-5-13(10-20)21(16(12)23)8-11-2-1-3-11/h11-13H,1-10H2,(H,19,22)/t12-,13+/m0/s1
• InChIKey: QSOGMCIQUDYQMQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 11.642275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1605188
• LogD (pH = 7.4): 0.16049773
• Log P: 0.16051976
• 摩尔折射率: 86.8656 cm^3
• 极化性: 33.551678 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.37
• LOG S: -1.76
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3