4-[(2S)-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 583664
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)([C@H]1N(Cc2oc(cc2)c2ccc(cc2)OC)CCC1)N1CCOCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)CN1CCC[C@H]1C(=O)N1CCOCC1
• InChI: InChI=1S/C21H26N2O4/c1-25-17-6-4-16(5-7-17)20-9-8-18(27-20)15-23-10-2-3-19(23)21(24)22-11-13-26-14-12-22/h4-9,19H,2-3,10-15H2,1H3/t19-/m0/s1
• InChIKey: ZRYIOEJSDNRPKI-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{[5-(4-methoxyphenyl)furan-2-yl]methyl}pyrrolidine-2-carbonyl]morpholine
• 别名: 4-(1-{[5-(4-methoxyphenyl)-2-furyl]methyl}-L-prolyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36967582
• LogD (pH = 7.4): 1.3598778
• Log P: 1.9020905
• 摩尔折射率: 102.5295 cm^3
• 极化性: 41.039448 Å^3
• 极化表面积: 55.15 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: 5
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.78
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5