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

• ChemBase编号: 835238
• 分子式: C21H28FN5
• 平均质量: 369.4789232
• 单一同位素质量: 369.23287414
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(F)cc1)Cc1cnc(nc1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C21H28FN5/c1-25(2)21-23-9-18(10-24-21)14-27-13-17-5-8-20(27)15-26(12-17)11-16-3-6-19(22)7-4-16/h3-4,6-7,9-10,17,20H,5,8,11-15H2,1-2H3/t17-,20+/m0/s1
• InChIKey: WXTYVONZAXTHFZ-FXAWDEMLSA-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-dimethylpyrimidin-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-dimethylpyrimidin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(4-fluorobenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-N,N-dimethylpyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07483297
• LogD (pH = 7.4): 2.1082356
• Log P: 3.062343
• 摩尔折射率: 108.3401 cm^3
• 极化性: 40.76781 Å^3
• 极化表面积: 35.5 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: 2.47
• LOG S: -3.0
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5