(1R,3S,5S)-3-(4-methoxyphenyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 825955
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(Cc2c(nc[nH]2)C)[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1[nH]cnc1C
• InChI: InChI=1S/C19H25N3O/c1-13-19(21-12-20-13)11-22-16-5-6-17(22)10-15(9-16)14-3-7-18(23-2)8-4-14/h3-4,7-8,12,15-17H,5-6,9-11H2,1-2H3,(H,20,21)/t15-,16+,17-
• InChIKey: SSKDLUUTQOEJOG-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[(5-methyl-3H-imidazol-4-yl)methyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[(4-methyl-1H-imidazol-5-yl)methyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 14.055205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.91609216
• LogD (pH = 7.4): 0.80724806
• Log P: 2.4863935
• 摩尔折射率: 92.1547 cm^3
• 极化性: 35.746643 Å^3
• 极化表面积: 41.15 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: 2.25
• LOG S: -2.38
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4