(3S,4S)-4-(propan-2-yloxy)-1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 851822
• 分子式: C21H23N3O5
• 平均质量: 397.42442
• 单一同位素质量: 397.16377085
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)nc(oc1)COc1c2ncccc2ccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C21H23N3O5/c1-13(2)29-18-10-24(9-16(18)25)21(26)15-11-28-19(23-15)12-27-17-7-3-5-14-6-4-8-22-20(14)17/h3-8,11,13,16,18,25H,9-10,12H2,1-2H3/t16-,18-/m0/s1
• InChIKey: VECGWURFYFPSJU-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yloxy)-1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-{2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carbonyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.379993
• LogD (pH = 7.4): 1.3809057
• Log P: 1.3809175
• 摩尔折射率: 103.4659 cm^3
• 极化性: 41.370346 Å^3
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.25
• LOG S: -2.34
• 极化表面积: 97.92 Å^2
• 可自由旋转的化学键: 6