2-hydroxy-N-[(3R,4S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 669356
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(cnc1)C)CN1C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cncn1C
• InChI: InChI=1S/C14H24N4O2/c1-10(2)12-6-18(5-11-4-15-9-17(11)3)7-13(12)16-14(20)8-19/h4,9-10,12-13,19H,5-8H2,1-3H3,(H,16,20)/t12-,13+/m1/s1
• InChIKey: QIJUQIVKWDLEPJ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.544241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8210685
• LogD (pH = 7.4): -1.2588058
• Log P: -0.69642234
• 摩尔折射率: 77.5581 cm^3
• 极化性: 29.957508 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.92
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5