methyl (2S,4S)-4-[3-(4-methylphenyl)propanamido]-1-(propan-2-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 819963
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1([C@H](C(=O)OC)C[C@@H](C1)NC(=O)CCc1ccc(cc1)C)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C19H28N2O3/c1-13(2)21-12-16(11-17(21)19(23)24-4)20-18(22)10-9-15-7-5-14(3)6-8-15/h5-8,13,16-17H,9-12H2,1-4H3,(H,20,22)/t16-,17-/m0/s1
• InChIKey: QYJBIXIRYBIJQU-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[3-(4-methylphenyl)propanamido]-1-(propan-2-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-1-isopropyl-4-[3-(4-methylphenyl)propanamido]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-1-isopropyl-4-{[3-(4-methylphenyl)propanoyl]amino}-L-prolinate

理论计算性质

JChem

• Acid pKa: 15.81487
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5180013
• LogD (pH = 7.4): 2.509836
• Log P: 2.5617807
• 摩尔折射率: 94.0788 cm^3
• 极化性: 36.960938 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: 2.93
• LOG S: -3.4
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5