(3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 716565
• 分子式: C18H21FN2O5
• 平均质量: 364.3681432
• 单一同位素质量: 364.14345
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)OC(C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1coc(n1)COc1cccc(c1)F)C
• InChI: InChI=1S/C18H21FN2O5/c1-11(2)26-16-8-21(7-15(16)22)18(23)14-9-25-17(20-14)10-24-13-5-3-4-12(19)6-13/h3-6,9,11,15-16,22H,7-8,10H2,1-2H3/t15-,16-/m0/s1
• InChIKey: NSBCTRDSLCMVKY-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770249
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3659649
• LogD (pH = 7.4): 1.3659647
• Log P: 1.3659649
• 摩尔折射率: 89.761 cm^3
• 极化性: 34.555656 Å^3
• 极化表面积: 85.03 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: 6
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.43
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 6