3-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea

• ChemBase编号: 522171
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)N[C@H]2CN(C[C@@H]2O)C(C)C)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)c1nc2c(o1)cccn2)N[C@H]1CN(C[C@@H]1O)C(C)C
• InChI: InChI=1S/C20H23N5O3/c1-12(2)25-10-15(16(26)11-25)23-20(27)22-14-6-3-5-13(9-14)19-24-18-17(28-19)7-4-8-21-18/h3-9,12,15-16,26H,10-11H2,1-2H3,(H2,22,23,27)/t15-,16-/m0/s1
• InChIKey: DEQJNWMBTRARBN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea
• IUPAC传统名: 3-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1-(3-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)urea
• 别名: N-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-N'-(3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)urea

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.16134
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9673367
• LogD (pH = 7.4): 0.8062088
• Log P: 1.6297433
• 摩尔折射率: 116.5272 cm^3
• 极化性: 41.030106 Å^3
• 极化表面积: 103.52 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.69
• 极化表面积: 103.52 Å^2