N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 413138
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC(=O)c1ccon1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(26)18-11-15(22-19(25)17-7-8-27-23-17)12-24(18)16-9-13-5-3-4-6-14(13)10-16/h3-8,15-16,18H,2,9-12H2,1H3,(H,21,26)(H,22,25)/t15-,18-/m0/s1
• InChIKey: NCIUFSXLWRSZOX-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-(2,3-dihydro-1H-inden-2-yl)-5-(ethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• 别名: (4S)-1-(2,3-dihydro-1H-inden-2-yl)-N-ethyl-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.420679
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2627907
• LogD (pH = 7.4): 1.1652216
• Log P: 1.3410752
• 摩尔折射率: 101.3336 cm^3
• 极化性: 38.313854 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5