(1S,5R)-3-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 673712
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nn(c(=O)cc1)C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(=O)n(n1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)8-9-22-14-5-4-13(17(22)24)10-21(11-14)18(25)15-6-7-16(23)20(3)19-15/h6-8,13-14H,4-5,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: VNRDLOKSBMXRJY-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-methyl-6-oxo-1,6-dihydropyridazine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-methyl-6-oxopyridazine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[(1-methyl-6-oxo-1,6-dihydro-3-pyridazinyl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64569753
• LogD (pH = 7.4): 0.64569795
• Log P: 0.64569795
• 摩尔折射率: 95.4075 cm^3
• 极化性: 35.6048 Å^3
• 极化表面积: 73.29 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: 0
• Log P: -0.19
• LOG S: -2.86
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3