(2S,4S)-4-amino-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 850913
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)c2c(onc2CC)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: CCc1noc(c1C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N)C
• InChI: InChI=1S/C15H24N4O3/c1-5-11-13(9(4)22-18-11)15(21)19-7-10(16)6-12(19)14(20)17-8(2)3/h8,10,12H,5-7,16H2,1-4H3,(H,17,20)/t10-,12-/m0/s1
• InChIKey: FCKZKNYAJFWHSD-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.791709
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2411225
• LogD (pH = 7.4): -2.0390522
• Log P: -0.30147493
• 摩尔折射率: 82.9725 cm^3
• 极化性: 31.32144 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.55
• LOG S: -1.44
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4