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

• ChemBase编号: 663130
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)c2cc(no2)c2ccccc2)[C@H](C(=O)N(CC)CC)C[C@@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1onc(c1)c1ccccc1)N)CC
• InChI: InChI=1S/C19H24N4O3/c1-3-22(4-2)18(24)16-10-14(20)12-23(16)19(25)17-11-15(21-26-17)13-8-6-5-7-9-13/h5-9,11,14,16H,3-4,10,12,20H2,1-2H3/t14-,16-/m0/s1
• InChIKey: WHTBHJLUAZGYCB-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.391142
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1555893
• LogD (pH = 7.4): -0.95349514
• Log P: 0.78404355
• 摩尔折射率: 98.4726 cm^3
• 极化性: 38.686394 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.11
• LOG S: -2.16
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5