(1R,5S)-6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 771662
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C2)CCC3)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2C[C@@H]1CCC2)CC(C)C
• InChI: InChI=1S/C17H27N3O/c1-4-20-16(10-14(18-20)8-12(2)3)17(21)19-11-13-6-5-7-15(19)9-13/h10,12-13,15H,4-9,11H2,1-3H3/t13-,15+/m1/s1
• InChIKey: VNTPLFXDYKVWNY-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-6-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-6-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-6-azabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-6-[(1-ethyl-3-isobutyl-1H-pyrazol-5-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): 2.785464
• LogD (pH = 7.4): 2.785542
• Log P: 2.785543
• 摩尔折射率: 95.9805 cm^3
• 极化性: 32.2968 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.03
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4