(1R,5S)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 381778
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12n(ncc1CN1C[C@@H]3C(=O)N[C@H](C1)CC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C16H21N5O/c1-10-5-11(2)21-15(18-10)13(6-17-21)8-20-7-12-3-4-14(9-20)19-16(12)22/h5-6,12,14H,3-4,7-9H2,1-2H3,(H,19,22)/t12-,14+/m1/s1
• InChIKey: MOOMMEDTCTVGJG-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 13.985914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7744236
• LogD (pH = 7.4): -0.054436814
• Log P: 0.45929456
• 摩尔折射率: 94.7055 cm^3
• 极化性: 31.928513 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.29
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 2