methyl (2S,4S)-4-(4-methylbenzamido)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 505276
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(cc2)C)C1)Cc1ccc(cc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)C)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H26N2O3/c1-15-4-8-17(9-5-15)13-24-14-19(12-20(24)22(26)27-3)23-21(25)18-10-6-16(2)7-11-18/h4-11,19-20H,12-14H2,1-3H3,(H,23,25)/t19-,20-/m0/s1
• InChIKey: IALFDXALAYTRQO-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(4-methylbenzamido)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(4-methylbenzamido)-1-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-[(4-methylbenzoyl)amino]-1-(4-methylbenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.312861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.030723
• LogD (pH = 7.4): 3.5869102
• Log P: 3.6015582
• 摩尔折射率: 105.9128 cm^3
• 极化性: 40.733345 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.92
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5