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

• ChemBase编号: 524685
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC=C(C)C)C(=O)NCC)c(onc1CC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1c(CC)noc1C
• InChI: InChI=1S/C19H30N4O3/c1-6-15-17(13(5)26-22-15)19(25)21-14-10-16(18(24)20-7-2)23(11-14)9-8-12(3)4/h8,14,16H,6-7,9-11H2,1-5H3,(H,20,24)(H,21,25)/t14-,16-/m0/s1
• InChIKey: VBNBOVDCMJETEX-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.408429
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30361396
• LogD (pH = 7.4): 1.1956686
• Log P: 1.2351484
• 摩尔折射率: 102.8445 cm^3
• 极化性: 38.407032 Å^3
• 极化表面积: 87.47 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -3.02
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7