(2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[(6-methylquinolin-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 631959
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO)Cc1c2c(nccc2)ccc1C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c(C)ccc2c1cccn2)NC(=O)CO
• InChI: InChI=1S/C20H26N4O3/c1-3-21-20(27)18-9-14(23-19(26)12-25)10-24(18)11-16-13(2)6-7-17-15(16)5-4-8-22-17/h4-8,14,18,25H,3,9-12H2,1-2H3,(H,21,27)(H,23,26)/t14-,18+/m1/s1
• InChIKey: SJMOZFNDIVAEDB-KDOFPFPSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[(6-methylquinolin-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-4-(2-hydroxyacetamido)-1-[(6-methylquinolin-5-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-4-(glycoloylamino)-1-[(6-methylquinolin-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.565868
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6485096
• LogD (pH = 7.4): -0.07592484
• Log P: 0.20201625
• 摩尔折射率: 102.523 cm^3
• 极化性: 40.949337 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -3.09
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 6