(1R,5S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 676286
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: C1(=O)[C@H]2CN(Cc3n[nH]c(c3)C(C)(C)C)C[C@@H](N1)CC2
• Canonical SMILES: O=C1N[C@H]2CC[C@@H]1CN(C2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C15H24N4O/c1-15(2,3)13-6-12(17-18-13)9-19-7-10-4-5-11(8-19)16-14(10)20/h6,10-11H,4-5,7-9H2,1-3H3,(H,16,20)(H,17,18)/t10-,11+/m1/s1
• InChIKey: FQYLMQBRQUNMLO-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.776384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6628618
• LogD (pH = 7.4): 0.96197236
• Log P: 1.2993495
• 摩尔折射率: 78.9573 cm^3
• 极化性: 30.430689 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.31
• LOG S: -2.79
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3