methyl (2S,4S)-4-{[(2,2-dimethylpropoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 644262
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)OCC(C)(C)C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)OCC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)8-19-12(17)14-9-6-10(11(16)18-5)15(4)7-9/h9-10H,6-8H2,1-5H3,(H,14,17)/t9-,10-/m0/s1
• InChIKey: NIIHLDLTPOOXSC-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{[(2,2-dimethylpropoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-{[(2,2-dimethylpropoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[(2,2-dimethylpropoxy)carbonyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.6417265
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7455388
• LogD (pH = 7.4): 1.226294
• Log P: 1.2376629
• 摩尔折射率: 70.3132 cm^3
• 极化性: 28.184807 Å^3
• 极化表面积: 67.87 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: 2.06
• LOG S: -1.94
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6