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

• ChemBase编号: 646524
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(OCC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: CCOc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-2-27-21-9-4-3-7-18(21)15-24-13-17-10-11-19(24)16-25(14-17)22(26)20-8-5-6-12-23-20/h3-9,12,17,19H,2,10-11,13-16H2,1H3/t17-,19-/m1/s1
• InChIKey: XQSKXWXKEAVPKT-IEBWSBKVSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.73
• 极化表面积: 45.67 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.64586
• LogD (pH = 7.4): 2.3365524
• Log P: 2.7802317
• 摩尔折射率: 106.0968 cm^3
• 极化性: 41.020775 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5