(2S,4R)-N-methyl-1-[2-(methylsulfanyl)acetyl]-4-(3-phenoxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 781282
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)CCOc1ccccc1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@@H](C[C@H]1C(=O)NC)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C18H25N3O4S/c1-19-18(24)15-10-13(11-21(15)17(23)12-26-2)20-16(22)8-9-25-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,19,24)(H,20,22)/t13-,15+/m1/s1
• InChIKey: VZRIOVDBPBQVEK-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-1-[2-(methylsulfanyl)acetyl]-4-(3-phenoxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-1-[2-(methylsulfanyl)acetyl]-4-(3-phenoxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N-methyl-1-[(methylthio)acetyl]-4-[(3-phenoxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.031124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13870756
• LogD (pH = 7.4): -0.13870756
• Log P: -0.13870755
• 摩尔折射率: 99.91 cm^3
• 极化性: 39.10662 Å^3
• 极化表面积: 87.74 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: 0.23
• LOG S: -3.47
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8