(1R,5S)-3-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane

• ChemBase编号: 495212
• 分子式: C13H20N4O
• 平均质量: 248.3241
• 单一同位素质量: 248.16371128
• SMILES: c1(C(=O)N2C[C@@H]3N[C@H](C2)CC3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C13H20N4O/c1-3-17-9(2)12(6-14-17)13(18)16-7-10-4-5-11(8-16)15-10/h6,10-11,15H,3-5,7-8H2,1-2H3/t10-,11+
• InChIKey: XIFZAMJBZUDJGR-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-3-(1-ethyl-5-methylpyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-3-[(1-ethyl-5-methyl-1H-pyrazol-4-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): -2.961935
• LogD (pH = 7.4): -2.1110766
• Log P: 0.24487083
• 摩尔折射率: 81.3683 cm^3
• 极化性: 26.470604 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.44
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2