methyl (2S,4S)-4-{[(2-ethylphenyl)carbamoyl]formamido}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 750313
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C(=O)Nc2c(CC)cccc2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C17H23N3O4/c1-4-11-7-5-6-8-13(11)19-16(22)15(21)18-12-9-14(17(23)24-3)20(2)10-12/h5-8,12,14H,4,9-10H2,1-3H3,(H,18,21)(H,19,22)/t12-,14-/m0/s1
• InChIKey: MOBRWMZBMAVHHS-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{[(2-ethylphenyl)carbamoyl]formamido}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-{[(2-ethylphenyl)carbamoyl]formamido}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[[(2-ethylphenyl)amino](oxo)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.294551
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0715904
• LogD (pH = 7.4): 1.3430635
• Log P: 1.3479539
• 摩尔折射率: 90.2617 cm^3
• 极化性: 34.510674 Å^3
• 极化表面积: 87.74 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: 1.48
• LOG S: -2.9
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6