(1S,4S)-2-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 530600
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@@H]1CC2)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C17H20N4O/c1-12-4-2-3-5-14(12)10-20-11-16(18-19-20)17(22)21-9-13-6-7-15(21)8-13/h2-5,11,13,15H,6-10H2,1H3/t13-,15-/m0/s1
• InChIKey: FRDOUOLYUFZNKE-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4S)-2-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1S,4S)-2-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}-2-azabicyclo[2.2.1]heptane
• 别名: (1S*,4S*)-2-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7435403
• LogD (pH = 7.4): 2.7435405
• Log P: 2.7435405
• 摩尔折射率: 96.0242 cm^3
• 极化性: 31.816257 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.69
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3