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

• ChemBase编号: 832152
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N2CCCC2)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H25N3O5/c1-26-14-4-6-15(7-5-14)27-13-19-21-16(12-28-19)20(25)23-10-17(18(24)11-23)22-8-2-3-9-22/h4-7,12,17-18,24H,2-3,8-11,13H2,1H3/t17-,18-/m0/s1
• InChIKey: AUQHQHYKFGKISM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-({2-[(4-methoxyphenoxy)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6427188
• LogD (pH = 7.4): 0.11326296
• Log P: 0.76362616
• 摩尔折射率: 101.357 cm^3
• 极化性: 39.260757 Å^3
• 极化表面积: 88.27 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: -1.01
• LOG S: -2.47
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6