5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine

• ChemBase编号: 325845
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3cnc(nc3)NCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H29N5O/c1-2-10-23-22-24-11-18(12-25-22)15-26-13-17-8-9-20(26)16-27(14-17)21(28)19-6-4-3-5-7-19/h3-7,11-12,17,20H,2,8-10,13-16H2,1H3,(H,23,24,25)/t17-,20-/m1/s1
• InChIKey: HCZZGSZUCYRXPK-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N-propylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.871948
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.74895316
• LogD (pH = 7.4): 2.278642
• Log P: 2.5203013
• 摩尔折射率: 113.4906 cm^3
• 极化性: 42.427128 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.41
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6