(1R,5S)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane

• ChemBase编号: 680718
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C15H23N3O/c1-3-7-18-11(2)14(9-16-18)15(19)17-10-12-5-4-6-13(17)8-12/h9,12-13H,3-8,10H2,1-2H3/t12-,13+/m1/s1
• InChIKey: XCYMBCGXZKTGIP-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-(5-methyl-1-propylpyrazole-4-carbonyl)-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.024088
• LogD (pH = 7.4): 2.0241313
• Log P: 2.0241318
• 摩尔折射率: 87.4087 cm^3
• 极化性: 28.617634 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.75
• LOG S: -2.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3