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

• ChemBase编号: 787033
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(N2C[C@H]([C@@H](C2)CCC)N(C)C)noc1c1ccccc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H24N4O/c1-4-8-14-11-21(12-15(14)20(2)3)17-18-16(22-19-17)13-9-6-5-7-10-13/h5-7,9-10,14-15H,4,8,11-12H2,1-3H3/t14-,15-/m1/s1
• InChIKey: RZJUEIZBYIEXSP-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.55458194
• LogD (pH = 7.4): 2.103743
• Log P: 3.798179
• 摩尔折射率: 100.3544 cm^3
• 极化性: 34.22222 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.7
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5