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

• ChemBase编号: 379756
• 分子式: C20H23ClFN3
• 平均质量: 359.8681232
• 单一同位素质量: 359.15645365
• SMILES: N1(Cc2c(F)cccc2Cl)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: Fc1cccc(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cl
• InChI: InChI=1S/C20H23ClFN3/c21-19-4-1-5-20(22)18(19)14-25-12-16-6-7-17(25)13-24(11-16)10-15-3-2-8-23-9-15/h1-5,8-9,16-17H,6-7,10-14H2/t16-,17+/m0/s1
• InChIKey: LOQCVFBVQHGKCK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-[(2-chloro-6-fluorophenyl)methyl]-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-chloro-6-fluorobenzyl)-3-(pyridin-3-ylmethyl)-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): 0.664356
• LogD (pH = 7.4): 2.6547792
• Log P: 3.5853956
• 摩尔折射率: 99.9491 cm^3
• 极化性: 38.707687 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -1.46
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4