2-hydroxy-N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 511857
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CO)C1)C(C)C)Cc1nc(nc(c1)O)C
• Canonical SMILES: OCC(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1cc(O)nc(n1)C
• InChI: InChI=1S/C15H24N4O3/c1-9(2)12-6-19(7-13(12)18-15(22)8-20)5-11-4-14(21)17-10(3)16-11/h4,9,12-13,20H,5-8H2,1-3H3,(H,18,22)(H,16,17,21)/t12-,13+/m1/s1
• InChIKey: OXWAASIQMWNJSU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-hydroxy-N-[(3R,4S)-1-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]acetamide
• 别名: 2-hydroxy-N-{(3R*,4S*)-1-[(6-hydroxy-2-methyl-4-pyrimidinyl)methyl]-4-isopropyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.944016
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.6808391
• LogD (pH = 7.4): 0.37648964
• Log P: 0.4385801
• 摩尔折射率: 82.89 cm^3
• 极化性: 31.987875 Å^3
• 极化表面积: 98.58 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: 6
• 质子供体: 3
• Log P: -1.38
• LOG S: -1.58
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5