(3R,4S)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 570337
• 分子式: C10H18N4O
• 平均质量: 210.27612
• 单一同位素质量: 210.14806122
• SMILES: c1(nc(on1)C)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1noc(n1)C
• InChI: InChI=1S/C10H18N4O/c1-3-4-8-5-14(6-9(8)11)10-12-7(2)15-13-10/h8-9H,3-6,11H2,1-2H3/t8-,9-/m0/s1
• InChIKey: LRIXFSAZOPUASA-IUCAKERBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9326494
• LogD (pH = 7.4): -1.2839519
• Log P: 1.0808451
• 摩尔折射率: 59.6242 cm^3
• 极化性: 22.042875 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: 0.09
• LOG S: 0.2
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3