(3S,4R)-1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 490654
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(onc1CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C)c1occc1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H24N4O2/c1-14-6-8-15(9-7-14)16-11-24(12-17(16)23(2)3)13-19-21-20(26-22-19)18-5-4-10-25-18/h4-10,16-17H,11-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: FPUICEYFJWDOTK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-N,N-dimethyl-4-(4-methylphenyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.016093984
• LogD (pH = 7.4): 1.5835754
• Log P: 3.4025235
• 摩尔折射率: 112.3583 cm^3
• 极化性: 39.093243 Å^3
• 极化表面积: 58.54 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: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.18
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 5