(2S,4R)-N-ethyl-4-(3-hydroxypropanamido)-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 488144
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)Cc2ccc(cc2)C)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CCO
• Canonical SMILES: OCCC(=O)N[C@H]1CN([C@@H](C1)C(=O)NCC)C(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O4/c1-3-20-19(26)16-11-15(21-17(24)8-9-23)12-22(16)18(25)10-14-6-4-13(2)5-7-14/h4-7,15-16,23H,3,8-12H2,1-2H3,(H,20,26)(H,21,24)/t15-,16+/m1/s1
• InChIKey: HZRDYHBTTDQVLW-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(3-hydroxypropanamido)-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(3-hydroxypropanamido)-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-[(3-hydroxypropanoyl)amino]-1-[(4-methylphenyl)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.015741
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38186467
• LogD (pH = 7.4): -0.38186464
• Log P: -0.38186464
• 摩尔折射率: 97.6816 cm^3
• 极化性: 37.74026 Å^3
• 极化表面积: 98.74 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: 3
• Log P: -0.67
• LOG S: -2.57
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 7