(2S,4R)-4-amino-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 580349
• 分子式: C15H23ClN4O3
• 平均质量: 342.82112
• 单一同位素质量: 342.1458683
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)CCc1cc(no1)Cl
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)CCc1onc(c1)Cl)N)CC
• InChI: InChI=1S/C15H23ClN4O3/c1-3-19(4-2)15(22)12-7-10(17)9-20(12)14(21)6-5-11-8-13(16)18-23-11/h8,10,12H,3-7,9,17H2,1-2H3/t10-,12+/m1/s1
• InChIKey: WSIGUVIXTSMSED-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 19.407158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0956953
• LogD (pH = 7.4): -1.8939025
• Log P: -0.15598372
• 摩尔折射率: 88.3809 cm^3
• 极化性: 33.683777 Å^3
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.41
• LOG S: -2.66
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6