(2S,4R)-4-hydroxy-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-2-carboxamide

• ChemBase编号: 818615
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)[C@H]2NC[C@@H](C2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1NC[C@@H](C1)O)c1nc2c(o1)cccn2
• InChI: InChI=1S/C18H18N4O4/c1-25-14-5-4-10(18-22-16-15(26-18)3-2-6-19-16)7-12(14)21-17(24)13-8-11(23)9-20-13/h2-7,11,13,20,23H,8-9H2,1H3,(H,21,24)/t11-,13+/m1/s1
• InChIKey: SFJUQJPSEJTQOM-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-hydroxy-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-hydroxy-N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.764244
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.4254153
• LogD (pH = 7.4): -0.8356296
• Log P: 0.5105136
• 摩尔折射率: 105.3053 cm^3
• 极化性: 36.89914 Å^3
• 极化表面积: 109.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.12
• LOG S: -2.99
• 极化表面积: 109.51 Å^2
• 可自由旋转的化学键: 4