N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 378910
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: c1(c(c(on1)C)CO)C(=O)N[C@H]1C[C@H](N(C1)CC=C(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1noc(c1CO)C
• InChI: InChI=1S/C18H28N4O4/c1-5-19-17(24)15-8-13(9-22(15)7-6-11(2)3)20-18(25)16-14(10-23)12(4)26-21-16/h6,13,15,23H,5,7-10H2,1-4H3,(H,19,24)(H,20,25)/t13-,15-/m0/s1
• InChIKey: OFTQBMFMFDZWCK-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: (4S)-N-ethyl-4-({[4-(hydroxymethyl)-5-methylisoxazol-3-yl]carbonyl}amino)-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.378404
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9547115
• LogD (pH = 7.4): -0.022385946
• Log P: 0.021742938
• 摩尔折射率: 100.07 cm^3
• 极化性: 37.301754 Å^3
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.01
• LOG S: -2.31
• 极化表面积: 107.7 Å^2
• 可自由旋转的化学键: 7