(2S,4R)-4-amino-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 786061
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)C(=O)CCc1c(onc1C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CCc1c(C)noc1C)N
• InChI: InChI=1S/C15H24N4O3/c1-4-17-15(21)13-7-11(16)8-19(13)14(20)6-5-12-9(2)18-22-10(12)3/h11,13H,4-8,16H2,1-3H3,(H,17,21)/t11-,13+/m1/s1
• InChIKey: WUXUNBLCJNTNFO-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.009239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.933618
• LogD (pH = 7.4): -2.731775
• Log P: -0.9938518
• 摩尔折射率: 82.5792 cm^3
• 极化性: 31.522041 Å^3
• 极化表面积: 101.46 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: 2
• Log P: -0.55
• LOG S: -2.29
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5