(3R,4S)-4-cyclopropyl-1-(5-propyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-amine

• ChemBase编号: 528371
• 分子式: C12H20N4O
• 平均质量: 236.3134
• 单一同位素质量: 236.16371128
• SMILES: c1(nc(on1)CCC)N1C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: CCCc1onc(n1)N1C[C@@H]([C@H](C1)N)C1CC1
• InChI: InChI=1S/C12H20N4O/c1-2-3-11-14-12(15-17-11)16-6-9(8-4-5-8)10(13)7-16/h8-10H,2-7,13H2,1H3/t9-,10+/m1/s1
• InChIKey: QQZPVUUAFKJTDF-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(5-propyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(5-propyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(5-propyl-1,2,4-oxadiazol-3-yl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4084529
• LogD (pH = 7.4): -0.7536634
• Log P: 1.6046742
• 摩尔折射率: 66.9975 cm^3
• 极化性: 24.992798 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.31
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 4