[(2S,4R)-4-(dimethylamino)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol

• ChemBase编号: 584201
• 分子式: C18H22FN3O4
• 平均质量: 363.3833832
• 单一同位素质量: 363.15943442
• SMILES: c1(C(=O)N2C[C@@H](C[C@H]2CO)N(C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1coc(n1)COc1cccc(c1)F)N(C)C
• InChI: InChI=1S/C18H22FN3O4/c1-21(2)13-7-14(9-23)22(8-13)18(24)16-10-26-17(20-16)11-25-15-5-3-4-12(19)6-15/h3-6,10,13-14,23H,7-9,11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: NDSKEZZIKGNYGG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-4-(dimethylamino)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-4-(dimethylamino)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-4-(dimethylamino)-1-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.090914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1565542
• LogD (pH = 7.4): -0.40517384
• Log P: 0.71816164
• 摩尔折射率: 92.4346 cm^3
• 极化性: 35.338932 Å^3
• 极化表面积: 79.04 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: -1.48
• LOG S: -1.9
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6