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

• ChemBase编号: 639148
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: c1(C(=O)N2[C@H]3CC[C@@H]2CNC3)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1[C@@H]2CNC[C@H]1CC2
• InChI: InChI=1S/C16H18N4O/c21-16(20-12-6-7-13(20)9-17-8-12)14-10-18-19-15(14)11-4-2-1-3-5-11/h1-5,10,12-13,17H,6-9H2,(H,18,19)/t12-,13+
• InChIKey: HGJFWZXXEXRYDZ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-8-(3-phenyl-1H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S)-8-(3-phenyl-1H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octane
• 别名: (1R*,5S*)-8-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-3,8-diazabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 10.757689
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.81026673
• LogD (pH = 7.4): 0.9209644
• Log P: 1.5979012
• 摩尔折射率: 81.0182 cm^3
• 极化性: 32.048714 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.4
• LOG S: -1.6
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2