(2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 665895
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)CSC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H29N3O3S/c1-13(2)20-19(24)17-9-15(21-18(23)12-26-4)11-22(17)10-14-6-5-7-16(8-14)25-3/h5-8,13,15,17H,9-12H2,1-4H3,(H,20,24)(H,21,23)/t15-,17+/m1/s1
• InChIKey: AAKXOQOGTUGKFP-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)acetamido]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-[(3-methoxyphenyl)methyl]-4-[2-(methylsulfanyl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-1-(3-methoxybenzyl)-4-{[(methylthio)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.088934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.28767028
• LogD (pH = 7.4): 1.1810423
• Log P: 1.2206666
• 摩尔折射率: 105.2205 cm^3
• 极化性: 41.223793 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.77
• LOG S: -2.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8