2-{5-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 646113
• 分子式: C12H18N4O2
• 平均质量: 250.29692
• 单一同位素质量: 250.14297584
• SMILES: c1(n(nc(n1)C)CC(=O)O)CN1[C@@H]2C[C@H](C1)CC2
• Canonical SMILES: OC(=O)Cn1nc(nc1CN1C[C@H]2C[C@@H]1CC2)C
• InChI: InChI=1S/C12H18N4O2/c1-8-13-11(16(14-8)7-12(17)18)6-15-5-9-2-3-10(15)4-9/h9-10H,2-7H2,1H3,(H,17,18)/t9-,10+/m1/s1
• InChIKey: FXENGCRWYRILMB-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-ylmethyl]-3-methyl-1,2,4-triazol-1-yl}acetic acid
• 别名: {5-[(1S*,4R*)-2-azabicyclo[2.2.1]hept-2-ylmethyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3711658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2833118
• LogD (pH = 7.4): -2.6073227
• Log P: -2.2832963
• 摩尔折射率: 77.2664 cm^3
• 极化性: 25.222565 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -3.57
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4