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

• ChemBase编号: 779465
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1c(N2C[C@H](C3CC3)[C@H](C2)N)noc1c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H18N4O/c16-13-9-19(8-12(13)10-6-7-10)15-17-14(20-18-15)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9,16H2/t12-,13+/m1/s1
• InChIKey: LYZYAPKWDOBVIZ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6518519
• LogD (pH = 7.4): 0.0029375837
• Log P: 2.3612752
• 摩尔折射率: 88.4305 cm^3
• 极化性: 29.80618 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -1.52
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3