methyl (2S,4S)-4-[(cyclohexylcarbamoyl)amino]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 327494
• 分子式: C14H25N3O3
• 平均质量: 283.3666
• 单一同位素质量: 283.18959168
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)NC2CCCCC2)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)NC1CCCCC1
• InChI: InChI=1S/C14H25N3O3/c1-17-9-11(8-12(17)13(18)20-2)16-14(19)15-10-6-4-3-5-7-10/h10-12H,3-9H2,1-2H3,(H2,15,16,19)/t11-,12-/m0/s1
• InChIKey: DYJGWKYEIPJIFU-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.031564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.10717185
• LogD (pH = 7.4): 0.6704794
• Log P: 0.68546885
• 摩尔折射率: 75.1349 cm^3
• 极化性: 29.728222 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.92
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4