(2S,4S)-4-amino-N-methyl-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 572368
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)Cc1cc(no1)c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1Cc1onc(c1)c1ccccc1)N
• InChI: InChI=1S/C16H20N4O2/c1-18-16(21)15-7-12(17)9-20(15)10-13-8-14(19-22-13)11-5-3-2-4-6-11/h2-6,8,12,15H,7,9-10,17H2,1H3,(H,18,21)/t12-,15-/m0/s1
• InChIKey: TZANCSVUBZJMQU-WFASDCNBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5460913
• LogD (pH = 7.4): -1.4484702
• Log P: 0.4901559
• 摩尔折射率: 83.7496 cm^3
• 极化性: 33.68385 Å^3
• 极化表面积: 84.39 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: 0.61
• LOG S: -1.91
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4