(1S,5R)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 531703
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)c(n(nc1)CCC)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C18H28N4O2/c1-4-8-21-15-7-6-14(17(21)23)11-20(12-15)18(24)16-10-19-22(9-5-2)13(16)3/h10,14-15H,4-9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: QDLMKFBGZIGIBF-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4149458
• LogD (pH = 7.4): 1.4149895
• Log P: 1.4149901
• 摩尔折射率: 105.0728 cm^3
• 极化性: 35.370193 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.56
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5