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

• ChemBase编号: 761436
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-18-12-20(24-13-18)23(28)26-11-10-21-19(14-26)22(25-29-21)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,20,24,27H,10-14H2/t18-,20+/m1/s1
• InChIKey: JTVLFURMFJVODP-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-[(3-biphenyl-4-yl-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): -1.1998464
• LogD (pH = 7.4): 0.16197008
• Log P: 1.8960782
• 摩尔折射率: 110.2503 cm^3
• 极化性: 44.856728 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.1
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 3