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

• ChemBase编号: 463010
• 分子式: C20H26F2N4O
• 平均质量: 376.4434464
• 单一同位素质量: 376.20746791
• SMILES: c1(CN2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)c(c(ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)F)F
• InChI: InChI=1S/C20H26F2N4O/c1-13-18(24-12-23-13)11-25-7-14-3-4-15(9-25)26(8-14)10-16-19(27-2)6-5-17(21)20(16)22/h5-6,12,14-15H,3-4,7-11H2,1-2H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: XNEDVPOWADOQEN-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9447956
• LogD (pH = 7.4): 1.4419892
• Log P: 2.1169553
• 摩尔折射率: 101.4046 cm^3
• 极化性: 38.528046 Å^3
• 极化表面积: 44.39 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: 1
• Log P: 1.7
• LOG S: -2.39
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5