methyl (2S,4R)-1-methyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}pyrrolidine-2-carboxylate

• ChemBase编号: 752081
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(=O)N(c2ccc(CC(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)OC)cc2)CCN1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C18H24N4O4/c1-21-11-13(10-15(21)17(24)26-2)20-16(23)9-12-3-5-14(6-4-12)22-8-7-19-18(22)25/h3-6,13,15H,7-11H2,1-2H3,(H,19,25)(H,20,23)/t13-,15+/m1/s1
• InChIKey: ZYLOGAXCIPZPEK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({[4-(2-oxoimidazolidin-1-yl)phenyl]acetyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.111021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96518165
• LogD (pH = 7.4): -0.3660121
• Log P: -0.34921038
• 摩尔折射率: 94.8525 cm^3
• 极化性: 36.84837 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.94
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6