(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 522209
• 分子式: C19H23F3N4
• 平均质量: 364.4079296
• 单一同位素质量: 364.18748142
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H23F3N4/c1-12-17(24-11-23-12)10-25-6-13-2-4-15(9-25)26(7-13)8-14-3-5-16(20)19(22)18(14)21/h3,5,11,13,15H,2,4,6-10H2,1H3,(H,23,24)/t13-,15+/m0/s1
• InChIKey: LEFYSTQLSUQCPG-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[(2,3,4-trifluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-(2,3,4-trifluorobenzyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8673585
• LogD (pH = 7.4): 1.6567692
• Log P: 2.4173286
• 摩尔折射率: 95.1578 cm^3
• 极化性: 35.711998 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 1.66
• LOG S: -2.27
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4