(1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 319529
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2cnc(nc2)CC)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-22-24-13-20(14-25-22)23(28)27-16-19-10-11-21(27)17-26(15-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13-14,19,21H,2,6,9-12,15-17H2,1H3/t19-,21+/m0/s1
• InChIKey: RKNAOOHHGBMSRY-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyrimidine-5-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2-ethylpyrimidin-5-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.05073557
• LogD (pH = 7.4): 1.7363297
• Log P: 3.2678688
• 摩尔折射率: 112.6855 cm^3
• 极化性: 42.98758 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.45
• LOG S: -4.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6