(3R,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 400543
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C18H24N4O/c1-3-7-14-10-22(11-15(14)19)18(23)16-12(2)20-17(21-16)13-8-5-4-6-9-13/h4-6,8-9,14-15H,3,7,10-11,19H2,1-2H3,(H,20,21)/t14-,15-/m0/s1
• InChIKey: NOCXRTDPONHCIP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-4-propylpyrrolidin-3-amine

理论计算性质

Provided by Chembridge

• Log P: 2.27
• LOG S: -3.42
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 101.8987 cm^3
• 极化性: 35.70599 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.599364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70348734
• LogD (pH = 7.4): 0.3004039
• Log P: 2.092328