(2S,4S)-N-ethyl-1-[(2-fluoro-5-methylphenyl)methyl]-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide

• ChemBase编号: 536255
• 分子式: C18H26FN3O3
• 平均质量: 351.4157432
• 单一同位素质量: 351.19581993
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCO)Cc1c(ccc(c1)C)F
• Canonical SMILES: OCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCC)Cc1cc(C)ccc1F
• InChI: InChI=1S/C18H26FN3O3/c1-3-20-18(25)16-9-14(21-17(24)6-7-23)11-22(16)10-13-8-12(2)4-5-15(13)19/h4-5,8,14,16,23H,3,6-7,9-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,16-/m0/s1
• InChIKey: DRWOQLMKDJERPR-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(2-fluoro-5-methylphenyl)methyl]-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(2-fluoro-5-methylphenyl)methyl]-4-(3-hydroxypropanamido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(2-fluoro-5-methylbenzyl)-4-[(3-hydroxypropanoyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.586481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.34829864
• LogD (pH = 7.4): 0.39793378
• Log P: 0.42407626
• 摩尔折射率: 93.5175 cm^3
• 极化性: 35.887836 Å^3
• 极化表面积: 81.67 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: -0.57
• LOG S: -2.59
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7