3-(1-methyl-1H-pyrazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 726266
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C17H28N4O/c1-3-8-20-11-15-4-6-16(20)13-21(12-15)17(22)7-5-14-9-18-19(2)10-14/h9-10,15-16H,3-8,11-13H2,1-2H3/t15-,16-/m1/s1
• InChIKey: XLMIGRKACCZUFT-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-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): -1.825472
• LogD (pH = 7.4): -0.27869764
• Log P: 1.4203684
• 摩尔折射率: 99.6297 cm^3
• 极化性: 34.112328 Å^3
• 极化表面积: 41.37 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: 1.66
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5