2-[(2S,4S)-2-(diethylcarbamoyl)-4-(4-fluoro-3-methylbenzamido)pyrrolidin-1-yl]acetic acid

• ChemBase编号: 476236
• 分子式: C19H26FN3O4
• 平均质量: 379.4258432
• 单一同位素质量: 379.19073455
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2cc(c(cc2)F)C)C1)CC(=O)O
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1CC(=O)O)NC(=O)c1ccc(c(c1)C)F)CC
• InChI: InChI=1S/C19H26FN3O4/c1-4-22(5-2)19(27)16-9-14(10-23(16)11-17(24)25)21-18(26)13-6-7-15(20)12(3)8-13/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,21,26)(H,24,25)/t14-,16-/m0/s1
• InChIKey: QLFRXYLBMOTSIJ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,4S)-2-(diethylcarbamoyl)-4-(4-fluoro-3-methylbenzamido)pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(2S,4S)-2-(diethylcarbamoyl)-4-(4-fluoro-3-methylbenzamido)pyrrolidin-1-yl]acetic acid
• 别名: {(2S,4S)-2-[(diethylamino)carbonyl]-4-[(4-fluoro-3-methylbenzoyl)amino]pyrrolidin-1-yl}acetic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.0017033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.81748474
• LogD (pH = 7.4): -1.9833146
• Log P: -0.703678
• 摩尔折射率: 98.9037 cm^3
• 极化性: 37.46368 Å^3
• 极化表面积: 89.95 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -5.82
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7