2-(5-methyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 666586
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(CC(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)nccc1C
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C16H26N4O/c1-3-8-18-9-14-4-5-15(18)11-19(10-14)16(21)12-20-13(2)6-7-17-20/h6-7,14-15H,3-5,8-12H2,1-2H3/t14-,15-/m1/s1
• InChIKey: NIFQVKAFMYPOST-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1865048
• LogD (pH = 7.4): -0.5935749
• Log P: 1.0155962
• 摩尔折射率: 94.9554 cm^3
• 极化性: 32.274208 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4