(3S,4S)-4-(morpholin-4-yl)-1-(4-phenyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 792796
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCOCC2)c(nc[nH]1)c1ccccc1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCOCC1)C(=O)c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c23-15-11-22(10-14(15)21-6-8-25-9-7-21)18(24)17-16(19-12-20-17)13-4-2-1-3-5-13/h1-5,12,14-15,23H,6-11H2,(H,19,20)/t14-,15-/m0/s1
• InChIKey: CWOQSWQGVLKZTK-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(morpholin-4-yl)-1-(4-phenyl-1H-imidazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(morpholin-4-yl)-1-(5-phenyl-3H-imidazole-4-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-morpholinyl)-1-[(4-phenyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 10.127584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.54679674
• LogD (pH = 7.4): 0.14203343
• Log P: 0.16389629
• 摩尔折射率: 93.2836 cm^3
• 极化性: 37.04815 Å^3
• 极化表面积: 81.69 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: 5
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.74
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 3