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

• ChemBase编号: 790297
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)C)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C15H22N4O2/c1-3-8-19-13(6-7-16-19)15(21)18-9-11-4-5-12(10-18)17(2)14(11)20/h6-7,11-12H,3-5,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: AEVKOAMQNPHYKO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(1-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(2-propylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-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): 0.25608554
• LogD (pH = 7.4): 0.25609934
• Log P: 0.25609952
• 摩尔折射率: 90.528 cm^3
• 极化性: 29.944601 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: -1.04
• LOG S: -1.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3