(3S,4S)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol

• ChemBase编号: 359534
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• SMILES: N1(C(=O)c2oc(cc2)c2ccc(cc2)OC)C[C@@H]([C@H](C1)O)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1C[C@@H]([C@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H24N2O5/c1-25-15-4-2-14(3-5-15)18-6-7-19(27-18)20(24)22-12-16(17(23)13-22)21-8-10-26-11-9-21/h2-7,16-17,23H,8-13H2,1H3/t16-,17-/m0/s1
• InChIKey: IDTWNJYRDAXOHU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[5-(4-methoxyphenyl)furan-2-carbonyl]-4-(morpholin-4-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[5-(4-methoxyphenyl)-2-furoyl]-4-(4-morpholinyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.16478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4063016
• LogD (pH = 7.4): 0.7911211
• Log P: 0.79909134
• 摩尔折射率: 99.5549 cm^3
• 极化性: 39.621704 Å^3
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.27
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4