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

• ChemBase编号: 490187
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-2-19-7-3-4-9-22(19)28-14-13-25-15-18-10-11-20(25)17-26(16-18)23(27)21-8-5-6-12-24-21/h3-9,12,18,20H,2,10-11,13-17H2,1H3/t18-,20-/m1/s1
• InChIKey: UHPWEXQBDQOYSD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[2-(2-ethylphenoxy)ethyl]-3-(2-pyridinylcarbonyl)-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): 1.0890805
• LogD (pH = 7.4): 2.8389902
• Log P: 3.4586616
• 摩尔折射率: 110.4668 cm^3
• 极化性: 42.79062 Å^3
• 极化表面积: 45.67 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: 3.07
• LOG S: -4.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6