(1R,5S)-8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 748965
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1[C@@H]2CNC[C@H]1CC2)CC(C)C
• InChI: InChI=1S/C16H26N4O/c1-4-19-15(8-12(18-19)7-11(2)3)16(21)20-13-5-6-14(20)10-17-9-13/h8,11,13-14,17H,4-7,9-10H2,1-3H3/t13-,14+
• InChIKey: JHYLPCMAGIYMIA-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8793598
• LogD (pH = 7.4): 0.8521045
• Log P: 1.5288044
• 摩尔折射率: 94.4641 cm^3
• 极化性: 31.984673 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 0.43
• LOG S: -1.69
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4