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

• ChemBase编号: 574474
• 分子式: C23H33N5
• 平均质量: 379.54162
• 单一同位素质量: 379.27359608
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1)Cc1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H33N5/c1-2-24-23-25-13-21(14-26-23)17-28-16-20-10-11-22(28)18-27(15-20)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,13-14,20,22H,2,6,9-12,15-18H2,1H3,(H,24,25,26)/t20-,22+/m0/s1
• InChIKey: DYRGSZATBRECAF-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.006992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10474306
• LogD (pH = 7.4): 0.9144656
• Log P: 3.374413
• 摩尔折射率: 117.9935 cm^3
• 极化性: 44.756012 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.63
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 8