(2S)-1-{2-[(2-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxamide

• ChemBase编号: 621443
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C15H19N3O3/c1-10-5-2-3-6-11(10)17-13(19)9-14(20)18-8-4-7-12(18)15(16)21/h2-3,5-6,12H,4,7-9H2,1H3,(H2,16,21)(H,17,19)/t12-/m0/s1
• InChIKey: COWHTBDXFRUTCM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{2-[(2-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{2-[(2-methylphenyl)carbamoyl]acetyl}pyrrolidine-2-carboxamide
• 别名: (2S)-1-{3-[(2-methylphenyl)amino]-3-oxopropanoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.103543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.54581
• LogD (pH = 7.4): 0.54580915
• Log P: 0.54581
• 摩尔折射率: 79.115 cm^3
• 极化性: 29.744423 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.2
• LOG S: -2.79
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4