(2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 319716
• 分子式: C19H28FN3O3
• 平均质量: 365.4423232
• 单一同位素质量: 365.21146999
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCOC)Cc1c(cc(cc1)F)C
• Canonical SMILES: COCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1ccc(cc1C)F
• InChI: InChI=1S/C19H28FN3O3/c1-4-21-19(25)17-10-16(22-18(24)7-8-26-3)12-23(17)11-14-5-6-15(20)9-13(14)2/h5-6,9,16-17H,4,7-8,10-12H2,1-3H3,(H,21,25)(H,22,24)/t16-,17-/m0/s1
• InChIKey: YIBJFSCROPWHED-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(4-fluoro-2-methylphenyl)methyl]-4-(3-methoxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(4-fluoro-2-methylbenzyl)-4-[(3-methoxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.597131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.004571432
• LogD (pH = 7.4): 1.0128685
• Log P: 1.0672028
• 摩尔折射率: 98.2687 cm^3
• 极化性: 37.791245 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: 0.39
• LOG S: -2.2
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8