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

• ChemBase编号: 608545
• 分子式: C22H31N5
• 平均质量: 365.51504
• 单一同位素质量: 365.25794602
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H31N5/c1-2-10-23-22-24-11-20(12-25-22)16-27-15-19-8-9-21(27)17-26(14-19)13-18-6-4-3-5-7-18/h3-7,11-12,19,21H,2,8-10,13-17H2,1H3,(H,23,24,25)/t19-,21+/m0/s1
• InChIKey: MTBAEQIYWNSJHI-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• IUPAC传统名: 5-{[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N-propylpyrimidin-2-amine
• 别名: 5-{[(1S*,5R*)-3-benzyl-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): 0.06957169
• LogD (pH = 7.4): 2.1093073
• Log P: 3.1637056
• 摩尔折射率: 113.1615 cm^3
• 极化性: 42.986084 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.1
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7