(3S,4R)-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-4-(4-methoxyphenyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 556357
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nc(on1)CC)N1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: CCc1onc(n1)N1C[C@H]([C@@H](C1)c1ccc(cc1)OC)N(C)C
• InChI: InChI=1S/C17H24N4O2/c1-5-16-18-17(19-23-16)21-10-14(15(11-21)20(2)3)12-6-8-13(22-4)9-7-12/h6-9,14-15H,5,10-11H2,1-4H3/t14-,15+/m0/s1
• InChIKey: SYKLOICRBZORHF-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.38162306
• LogD (pH = 7.4): 1.3051504
• Log P: 2.6840048
• 摩尔折射率: 91.6766 cm^3
• 极化性: 34.058537 Å^3
• 极化表面积: 54.63 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.49
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5