(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 824206
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cocc2)C1)Cc1c(ccc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(C)ccc1C)NC(=O)c1ccoc1
• InChI: InChI=1S/C21H27N3O3/c1-4-22-21(26)19-10-18(23-20(25)16-7-8-27-13-16)12-24(19)11-17-9-14(2)5-6-15(17)3/h5-9,13,18-19H,4,10-12H2,1-3H3,(H,22,26)(H,23,25)/t18-,19-/m0/s1
• InChIKey: WWECFUWELRTGIM-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(2,5-dimethylphenyl)methyl]-N-ethyl-4-(furan-3-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(2,5-dimethylbenzyl)-N-ethyl-4-(3-furoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.096215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9003452
• LogD (pH = 7.4): 2.2354705
• Log P: 2.369451
• 摩尔折射率: 105.1246 cm^3
• 极化性: 39.89296 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.45
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 6