(2S,4R)-4-(2-cyclopentylacetamido)-N-ethyl-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 453020
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1(C(=O)c2noc(c2)C)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)CC1CCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1noc(c1)C)NC(=O)CC1CCCC1
• InChI: InChI=1S/C19H28N4O4/c1-3-20-18(25)16-10-14(21-17(24)9-13-6-4-5-7-13)11-23(16)19(26)15-8-12(2)27-22-15/h8,13-14,16H,3-7,9-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: JJUMMLILNQWWEY-ZBFHGGJFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.598364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51227564
• LogD (pH = 7.4): 0.51227593
• Log P: 0.512276
• 摩尔折射率: 99.5834 cm^3
• 极化性: 37.757576 Å^3
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.19
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 6