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

• ChemBase编号: 674020
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)c(noc1C)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1c(C)onc1c1ccccc1)N
• InChI: InChI=1S/C18H22N4O3/c1-3-20-17(23)14-9-13(19)10-22(14)18(24)15-11(2)25-21-16(15)12-7-5-4-6-8-12/h4-8,13-14H,3,9-10,19H2,1-2H3,(H,20,23)/t13-,14+/m1/s1
• InChIKey: BQSAEGAEKMLYQE-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.048696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4565222
• LogD (pH = 7.4): -1.2544577
• Log P: 0.48311973
• 摩尔折射率: 94.0995 cm^3
• 极化性: 36.767017 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: 1.02
• LOG S: -2.57
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4