(1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 491374
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-17-13-22(25-18(2)24-17)23(28)27-15-20-10-11-21(27)16-26(14-20)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,13,20-21H,6,9-12,14-16H2,1-2H3/t20-,21+/m0/s1
• InChIKey: GAGZGPDZIUZYHK-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,6-dimethylpyrimidine-4-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(2,6-dimethylpyrimidin-4-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): -0.026867485
• LogD (pH = 7.4): 1.6495508
• Log P: 3.2067397
• 摩尔折射率: 112.2781 cm^3
• 极化性: 42.91327 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5