(3R,4S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 585019
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(N2C[C@@H]([C@H](C2)N)CCC)onc1c1ccccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C15H20N4O/c1-2-6-12-9-19(10-13(12)16)15-17-14(18-20-15)11-7-4-3-5-8-11/h3-5,7-8,12-13H,2,6,9-10,16H2,1H3/t12-,13-/m0/s1
• InChIKey: AOWGQRNGLGCOQL-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33905408
• LogD (pH = 7.4): 1.1254367
• Log P: 3.5224504
• 摩尔折射率: 90.1219 cm^3
• 极化性: 30.53482 Å^3
• 极化表面积: 68.18 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: 2.28
• LOG S: -2.13
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4