(1R,5R)-6-[(2,5-dimethylphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 388517
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(Cc3c(ccc(c3)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1)C
• InChI: InChI=1S/C22H27N3O/c1-16-5-6-17(2)20(10-16)14-24-12-18-7-8-21(24)15-25(13-18)22(26)19-4-3-9-23-11-19/h3-6,9-11,18,21H,7-8,12-15H2,1-2H3/t18-,21-/m1/s1
• InChIKey: AMNZDMCYGZTLQI-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(2,5-dimethylphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(2,5-dimethylphenyl)methyl]-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2,5-dimethylbenzyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.259821
• LogD (pH = 7.4): 1.9921077
• Log P: 3.2220874
• 摩尔折射率: 105.3394 cm^3
• 极化性: 40.195168 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.78
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3