2-hydroxy-N-[(3R,4S)-4-propyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 403876
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(nc(c(n1C)C)C)CN1C[C@H](NC(=O)CO)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1nc(c(n1C)C)C
• InChI: InChI=1S/C16H28N4O2/c1-5-6-13-7-20(8-14(13)18-16(22)10-21)9-15-17-11(2)12(3)19(15)4/h13-14,21H,5-10H2,1-4H3,(H,18,22)/t13-,14-/m0/s1
• InChIKey: JIWBLRWHHVSOCU-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-4-propyl-1-[(trimethyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-4-propyl-1-[(trimethylimidazol-2-yl)methyl]pyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-{(3R*,4S*)-4-propyl-1-[(1,4,5-trimethyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.572876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6698389
• LogD (pH = 7.4): -0.2595045
• Log P: -0.054775927
• 摩尔折射率: 86.8012 cm^3
• 极化性: 33.481243 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.52
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6