(1R,5R)-3-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.3.1]nonane

• ChemBase编号: 658001
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(Cc2cc(OCCN3CCOCC3)ccc2)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: O1CCN(CC1)CCOc1cccc(c1)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C21H32N2O2/c1-3-18-13-19(4-1)16-23(15-18)17-20-5-2-6-21(14-20)25-12-9-22-7-10-24-11-8-22/h2,5-6,14,18-19H,1,3-4,7-13,15-17H2
• InChIKey: YTFBRJBPNFRNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.3.1]nonane
• IUPAC传统名: (1R,5R)-3-({3-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3-azabicyclo[3.3.1]nonane
• 别名: (1S*)-3-[3-(2-morpholin-4-ylethoxy)benzyl]-3-azabicyclo[3.3.1]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1033115
• LogD (pH = 7.4): 1.7089376
• Log P: 3.11827
• 摩尔折射率: 102.0415 cm^3
• 极化性: 40.193672 Å^3
• 极化表面积: 24.94 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: 3.01
• LOG S: -3.27
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6