6-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 768656
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c12c(cnn1cc(cn2)CN1C[C@H]2N(C[C@@H](C1)CC2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C16H21N5O2/c1-19-6-11-2-3-13(19)10-20(7-11)8-12-4-17-15-14(16(22)23)5-18-21(15)9-12/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,22,23)/t11-,13-/m0/s1
• InChIKey: MGMQRJKIRAFHOB-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-{[(1R,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-{[(1R*,5S*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.45336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5657718
• LogD (pH = 7.4): -2.0770109
• Log P: -2.0797958
• 摩尔折射率: 97.444 cm^3
• 极化性: 32.914352 Å^3
• 极化表面积: 73.97 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -0.73
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 3