(1R,6S)-9-methyl-3-(1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 735540
• 分子式: C12H18N4O
• 平均质量: 234.29752
• 单一同位素质量: 234.14806122
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C12H18N4O/c1-15-9-2-3-10(15)8-16(7-5-9)12(17)11-4-6-13-14-11/h4,6,9-10H,2-3,5,7-8H2,1H3,(H,13,14)/t9-,10+/m0/s1
• InChIKey: MEEYGGYKYNPCGV-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-(1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-(1H-pyrazole-3-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1R*,6S*)-9-methyl-3-(1H-pyrazol-3-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 10.3226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.518801
• LogD (pH = 7.4): -0.7765853
• Log P: 0.24375312
• 摩尔折射率: 66.0421 cm^3
• 极化性: 24.794064 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.4
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1