methyl (2S,4S)-4-cyclohexaneamido-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 451817
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)C2CCCCC2)C1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)OC)NC(=O)C1CCCCC1
• InChI: InChI=1S/C22H32N2O3/c1-3-16-9-11-17(12-10-16)14-24-15-19(13-20(24)22(26)27-2)23-21(25)18-7-5-4-6-8-18/h9-12,18-20H,3-8,13-15H2,1-2H3,(H,23,25)/t19-,20-/m0/s1
• InChIKey: GQGKNXUDNRNKCJ-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-cyclohexaneamido-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-cyclohexaneamido-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(cyclohexylcarbonyl)amino]-1-(4-ethylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.623033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1960843
• LogD (pH = 7.4): 3.7762132
• Log P: 3.7920332
• 摩尔折射率: 106.0043 cm^3
• 极化性: 41.753998 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.34
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5