methyl (2S,4S)-1-benzyl-4-(4-methylbenzamido)pyrrolidine-2-carboxylate

• ChemBase编号: 578072
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2ccc(cc2)C)C1)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H24N2O3/c1-15-8-10-17(11-9-15)20(24)22-18-12-19(21(25)26-2)23(14-18)13-16-6-4-3-5-7-16/h3-11,18-19H,12-14H2,1-2H3,(H,22,24)/t18-,19-/m0/s1
• InChIKey: LSVHQRKGRDWNME-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-1-benzyl-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-benzyl-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-benzyl-4-[(4-methylbenzoyl)amino]-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): 2.5019858
• LogD (pH = 7.4): 3.0727818
• Log P: 3.0881367
• 摩尔折射率: 100.8716 cm^3
• 极化性: 38.96887 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: 3.47
• LOG S: -4.36
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5