methyl 3-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)propanoate

• ChemBase编号: 348263
• 分子式: C16H19FN2O4
• 平均质量: 322.3314632
• 单一同位素质量: 322.13288532
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(=O)OC)Cc1cc(F)ccc1
• Canonical SMILES: COC(=O)CCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H19FN2O4/c1-23-16(22)6-5-14(20)18-13-8-15(21)19(10-13)9-11-3-2-4-12(17)7-11/h2-4,7,13H,5-6,8-10H2,1H3,(H,18,20)
• InChIKey: ZDNBGUFDHLRBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)propanoate
• IUPAC传统名: methyl 3-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}carbamoyl)propanoate
• 别名: methyl 4-{[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]amino}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 14.644602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.27496725
• LogD (pH = 7.4): 0.27496725
• Log P: 0.27496728
• 摩尔折射率: 79.9548 cm^3
• 极化性: 30.972752 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.61
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6