(2S,4S)-4-amino-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 667451
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(C(=O)N2[C@H](C(=O)NC)C[C@@H](C2)N)c(noc1C)c1c(Cl)cccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1c(C)onc1c1ccccc1Cl)N
• InChI: InChI=1S/C17H19ClN4O3/c1-9-14(15(21-25-9)11-5-3-4-6-12(11)18)17(24)22-8-10(19)7-13(22)16(23)20-2/h3-6,10,13H,7-8,19H2,1-2H3,(H,20,23)/t10-,13-/m0/s1
• InChIKey: DXQZFVHAMQCENJ-GWCFXTLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.425064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2092848
• LogD (pH = 7.4): -1.0072207
• Log P: 0.73035645
• 摩尔折射率: 94.1557 cm^3
• 极化性: 36.83881 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.75
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3