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

• ChemBase编号: 491961
• 分子式: C19H22FN3O4
• 平均质量: 375.3940832
• 单一同位素质量: 375.15943442
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCC2)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1occ(n1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H22FN3O4/c20-13-4-3-5-14(8-13)26-12-18-21-15(11-27-18)19(25)23-9-16(17(24)10-23)22-6-1-2-7-22/h3-5,8,11,16-17,24H,1-2,6-7,9-10,12H2/t16-,17-/m0/s1
• InChIKey: OBBCROHFODCDOM-IRXDYDNUSA-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-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.165074
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3423456
• LogD (pH = 7.4): 0.41363615
• Log P: 1.0639994
• 摩尔折射率: 95.1102 cm^3
• 极化性: 36.455208 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.5
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5