5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 428050
• 分子式: C22H29FN4
• 平均质量: 368.4908632
• 单一同位素质量: 368.23762517
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cnc(N(C)C)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C22H29FN4/c1-25(2)22-10-6-18(11-24-22)14-27-15-19-5-9-21(27)16-26(13-19)12-17-3-7-20(23)8-4-17/h3-4,6-8,10-11,19,21H,5,9,12-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: YZFSLUSLBZTXCG-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N,N-dimethyl-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50786835
• LogD (pH = 7.4): 2.6909208
• Log P: 3.6838524
• 摩尔折射率: 109.8864 cm^3
• 极化性: 41.661526 Å^3
• 极化表面积: 22.61 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: 2.81
• LOG S: -3.28
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5