(3R,5S)-5-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 573890
• 分子式: C24H25N3O3
• 平均质量: 403.4736
• 单一同位素质量: 403.18959168
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H25N3O3/c28-18-13-20(25-14-18)24(29)27-12-11-21-19(15-27)23(26-30-21)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18,20,22,25,28H,11-15H2/t18-,20+/m1/s1
• InChIKey: ZDTQZVTXTCCQME-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.826189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2376473
• LogD (pH = 7.4): 0.12416921
• Log P: 1.8582774
• 摩尔折射率: 114.3328 cm^3
• 极化性: 43.875786 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.47
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 4