methyl 2-(1-{[4-(3-acetylphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate

• ChemBase编号: 647842
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: C(=O)(N1CC(CC(=O)OC)CC1)Nc1ccc(c2cc(C(=O)C)ccc2)cc1
• Canonical SMILES: COC(=O)CC1CCN(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H24N2O4/c1-15(25)18-4-3-5-19(13-18)17-6-8-20(9-7-17)23-22(27)24-11-10-16(14-24)12-21(26)28-2/h3-9,13,16H,10-12,14H2,1-2H3,(H,23,27)
• InChIKey: CMNKMXVGDMPABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(1-{[4-(3-acetylphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• IUPAC传统名: methyl 2-(1-{[4-(3-acetylphenyl)phenyl]carbamoyl}pyrrolidin-3-yl)acetate
• 别名: methyl (1-{[(3'-acetylbiphenyl-4-yl)amino]carbonyl}pyrrolidin-3-yl)acetate

理论计算性质

JChem

• Acid pKa: 13.37866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.570627
• LogD (pH = 7.4): 2.5706265
• Log P: 2.570627
• 摩尔折射率: 107.9782 cm^3
• 极化性: 42.103428 Å^3
• 极化表面积: 75.71 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: 2.7
• LOG S: -4.28
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6