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

• ChemBase编号: 471091
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nnc(o1)CN1C[C@H]([C@@H](C1)N(C)C)CCC)c1occc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C16H24N4O2/c1-4-6-12-9-20(10-13(12)19(2)3)11-15-17-18-16(22-15)14-7-5-8-21-14/h5,7-8,12-13H,4,6,9-11H2,1-3H3/t12-,13-/m1/s1
• InChIKey: AUJGNASAKKLCTR-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.072621
• LogD (pH = 7.4): -0.9025204
• Log P: 1.389573
• 摩尔折射率: 96.5499 cm^3
• 极化性: 33.338917 Å^3
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.25
• 极化表面积: 58.54 Å^2
• 可自由旋转的化学键: 6