methyl (2S,4S)-4-[2-(2-ethyl-1H-imidazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 707025
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)Cn1c(ncc1)CC)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Cn1ccnc1CC
• InChI: InChI=1S/C14H22N4O3/c1-4-12-15-5-6-18(12)9-13(19)16-10-7-11(14(20)21-3)17(2)8-10/h5-6,10-11H,4,7-9H2,1-3H3,(H,16,19)/t10-,11-/m0/s1
• InChIKey: DJWAZENKABCGSC-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[2-(2-ethyl-1H-imidazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[2-(2-ethylimidazol-1-yl)acetamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(2-ethyl-1H-imidazol-1-yl)acetyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 15.108345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9246169
• LogD (pH = 7.4): -0.5891915
• Log P: -0.40055075
• 摩尔折射率: 76.9653 cm^3
• 极化性: 30.140724 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 0.28
• LOG S: -2.9
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6