(3R,4S)-N,N-dimethyl-4-(propan-2-yl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-amine

• ChemBase编号: 433630
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1c(N2C[C@@H]([C@H](C2)N(C)C)C(C)C)noc1C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N(C)C)c1noc(n1)C(C)C)C
• InChI: InChI=1S/C14H26N4O/c1-9(2)11-7-18(8-12(11)17(5)6)14-15-13(10(3)4)19-16-14/h9-12H,7-8H2,1-6H3/t11-,12+/m1/s1
• InChIKey: MEMPLJNQSPBNLF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-N,N-dimethyl-4-(propan-2-yl)-1-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-isopropyl-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-isopropyl-1-(5-isopropyl-1,2,4-oxadiazol-3-yl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2761784
• LogD (pH = 7.4): 1.2548895
• Log P: 2.982446
• 摩尔折射率: 78.8425 cm^3
• 极化性: 29.389006 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 1.22
• LOG S: -1.18
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4