(2S,4R)-N-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase编号: 825614
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)Nc1ncccn1)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1coc(n1)c1ccccc1)Nc1ncccn1
• InChI: InChI=1S/C20H22N6O2/c1-21-18(27)17-10-15(25-20-22-8-5-9-23-20)11-26(17)12-16-13-28-19(24-16)14-6-3-2-4-7-14/h2-9,13,15,17H,10-12H2,1H3,(H,21,27)(H,22,23,25)/t15-,17+/m1/s1
• InChIKey: SBQGZYCAAIMECM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-[(pyrimidin-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(pyrimidin-2-ylamino)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4-(pyrimidin-2-ylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.429419
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5064557
• LogD (pH = 7.4): 1.0340965
• Log P: 1.0474256
• 摩尔折射率: 115.898 cm^3
• 极化性: 40.42789 Å^3
• 极化表面积: 96.18 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: 6
• 质子供体: 2
• Log P: 0.75
• LOG S: -2.6
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6