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

• ChemBase编号: 619076
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H]1NC[C@@H](C1)O)c1c2c(ccc1)cccc2
• Canonical SMILES: O[C@H]1CN[C@@H](C1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H21N3O3/c25-14-10-18(22-11-14)21(26)24-9-8-19-17(12-24)20(23-27-19)16-7-3-5-13-4-1-2-6-15(13)16/h1-7,14,18,22,25H,8-12H2/t14-,18+/m1/s1
• InChIKey: BBEUCFCDRKCAAW-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,5S)-5-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-3-ol
• 别名: (3R,5S)-5-{[3-(1-naphthyl)-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): -1.857595
• LogD (pH = 7.4): -0.49577853
• Log P: 1.2383296
• 摩尔折射率: 101.5643 cm^3
• 极化性: 41.407883 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.54
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2