(2S,4R)-1-(2-chloro-4-fluorobenzoyl)-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 723156
• 分子式: C16H19ClFN3O4
• 平均质量: 371.7911632
• 单一同位素质量: 371.104812
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1Cl)F)NC(=O)CO
• InChI: InChI=1S/C16H19ClFN3O4/c1-2-19-15(24)13-6-10(20-14(23)8-22)7-21(13)16(25)11-4-3-9(18)5-12(11)17/h3-5,10,13,22H,2,6-8H2,1H3,(H,19,24)(H,20,23)/t10-,13+/m1/s1
• InChIKey: LIPBYTRUMCDXLP-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(2-chloro-4-fluorobenzoyl)-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-(2-chloro-4-fluorobenzoyl)-N-ethyl-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2-chloro-4-fluorobenzoyl)-N-ethyl-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.594703
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.3657176
• LogD (pH = 7.4): -0.36572
• Log P: -0.36571753
• 摩尔折射率: 88.9108 cm^3
• 极化性: 33.839344 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.04
• LOG S: -2.33
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5