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

• ChemBase编号: 494316
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: N1(Cc2c(cc(cc2)F)Cl)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H24ClFN2O/c1-22-7-6-21-10-13-2-5-16(21)12-20(9-13)11-14-3-4-15(19)8-17(14)18/h3-4,8,13,16H,2,5-7,9-12H2,1H3/t13-,16+/m0/s1
• InChIKey: DOWXDYCLCNBEAA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(2-chloro-4-fluorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(2-chloro-4-fluorophenyl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2-chloro-4-fluorobenzyl)-6-(2-methoxyethyl)-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): -0.27511325
• LogD (pH = 7.4): 1.2741306
• Log P: 3.0316193
• 摩尔折射率: 88.5369 cm^3
• 极化性: 34.40563 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.32
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5