(3R,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 827232
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1c(onc1COC)CN1C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: COCc1noc(n1)CN1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C14H24N4O2/c1-17(2)12-7-18(6-11(12)10-4-5-10)8-14-15-13(9-19-3)16-20-14/h10-12H,4-9H2,1-3H3/t11-,12+/m1/s1
• InChIKey: SIBVBTAQPSXVTM-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): -2.6814547
• LogD (pH = 7.4): -1.4340286
• Log P: 0.87479943
• 摩尔折射率: 77.9711 cm^3
• 极化性: 29.836748 Å^3
• 极化表面积: 54.63 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: 0.53
• LOG S: -0.69
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6