(1R,6S)-9-methyl-3-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 638207
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c12c(cnn1cc(cn2)CN1C[C@@H]2N([C@H](CC1)CC2)C)c1ccccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H25N5/c1-24-18-7-8-19(24)15-25(10-9-18)13-16-11-22-21-20(12-23-26(21)14-16)17-5-3-2-4-6-17/h2-6,11-12,14,18-19H,7-10,13,15H2,1H3/t18-,19+/m0/s1
• InChIKey: ZHPQSQQWUUUJQU-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,6S)-9-methyl-3-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1R,6S)-9-methyl-3-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: 6-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-3-phenylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77796733
• LogD (pH = 7.4): 0.4936417
• Log P: 2.6740057
• 摩尔折射率: 115.2494 cm^3
• 极化性: 41.562237 Å^3
• 极化表面积: 36.67 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: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.73
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 3