(2S,4R)-4-amino-N-(propan-2-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 744251
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1(C(=O)c2cc(no2)C(C)C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)c1onc(c1)C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C15H24N4O3/c1-8(2)11-6-13(22-18-11)15(21)19-7-10(16)5-12(19)14(20)17-9(3)4/h6,8-10,12H,5,7,16H2,1-4H3,(H,17,20)/t10-,12+/m1/s1
• InChIKey: LHKDQXDHBFFHPM-PWSUYJOCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.795927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.977683
• LogD (pH = 7.4): -1.7755914
• Log P: -0.038048856
• 摩尔折射率: 82.2748 cm^3
• 极化性: 31.398441 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: -1.86
• LOG S: -1.17
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4