(3R,4R)-3-cyclobutyl-4-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-3-ol

• ChemBase编号: 548453
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: c1(n2c(nn1)cccc2)N1C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CCC1)c1nnc2n1cccc2
• InChI: InChI=1S/C15H20N4O/c1-11-9-18(10-15(11,20)12-5-4-6-12)14-17-16-13-7-2-3-8-19(13)14/h2-3,7-8,11-12,20H,4-6,9-10H2,1H3/t11-,15+/m1/s1
• InChIKey: OIWUTWGGFBECAB-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclobutyl-4-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclobutyl-4-methyl-1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclobutyl-4-methyl-1-[1,2,4]triazolo[4,3-a]pyridin-3-ylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.934391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4764196
• LogD (pH = 7.4): 1.477713
• Log P: 1.4777297
• 摩尔折射率: 79.7624 cm^3
• 极化性: 29.277308 Å^3
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.31
• 极化表面积: 53.66 Å^2
• 可自由旋转的化学键: 2