methyl 2-(1-{[3-(2-methoxyphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 550437
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1cc(c2c(OC)cccc2)ccc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1cccc(c1)c1ccccc1OC
• InChI: InChI=1S/C21H24N2O4/c1-26-19-9-4-3-8-18(19)16-6-5-7-17(13-16)22-21(25)23-11-10-15(14-23)12-20(24)27-2/h3-9,13,15H,10-12,14H2,1-2H3,(H,22,25)
• InChIKey: BRECGUSUFILPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[3-(2-methoxyphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[3-(2-methoxyphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl (1-{[(2'-methoxybiphenyl-3-yl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.25813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.855308
• LogD (pH = 7.4): 2.8553076
• Log P: 2.855308
• 摩尔折射率: 104.0386 cm^3
• 极化性: 40.89003 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.12
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6