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

• ChemBase编号: 424030
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: N1(C(=O)c2cc(c(cc2)OC)F)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25FN4O2/c1-13-18(23-12-22-13)11-24-8-14-3-5-16(10-24)25(9-14)20(26)15-4-6-19(27-2)17(21)7-15/h4,6-7,12,14,16H,3,5,8-11H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: ZNIOOISUNOPRKO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(3-fluoro-4-methoxybenzoyl)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(3-fluoro-4-methoxybenzoyl)-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): -0.91769296
• LogD (pH = 7.4): 0.8612634
• Log P: 1.330849
• 摩尔折射率: 101.5173 cm^3
• 极化性: 38.3408 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4