(1R,5S)-3-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 856298
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(Cc2c(cc(c(c2)OCC)OC)Cl)C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CCOc1cc(CN2C[C@H]3CC[C@@H](C2)N(C3)C)c(cc1OC)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-4-23-18-7-14(16(19)8-17(18)22-3)11-21-10-13-5-6-15(12-21)20(2)9-13/h7-8,13,15H,4-6,9-12H2,1-3H3/t13-,15-/m0/s1
• InChIKey: SFUDMLGMWBXEDL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5S)-3-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5S*)-3-(2-chloro-5-ethoxy-4-methoxybenzyl)-6-methyl-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): -0.80994254
• LogD (pH = 7.4): 1.0078746
• Log P: 2.9773583
• 摩尔折射率: 94.952 cm^3
• 极化性: 37.235977 Å^3
• 极化表面积: 24.94 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: 3.28
• LOG S: -3.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5