(1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 718415
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25FN2O2/c23-19-5-1-16(2-6-19)10-24-11-18-3-7-20(14-24)25(13-18)12-17-4-8-21-22(9-17)27-15-26-21/h1-2,4-6,8-9,18,20H,3,7,10-15H2/t18-,20+/m0/s1
• InChIKey: KZLFCUMUFHIJED-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(1,3-benzodioxol-5-ylmethyl)-3-(4-fluorobenzyl)-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): 0.82055783
• LogD (pH = 7.4): 2.8565965
• Log P: 3.8222568
• 摩尔折射率: 103.0681 cm^3
• 极化性: 40.198055 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.85
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4