(2S,4R)-4-amino-1-(4-ethenylbenzoyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 558940
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1(C(=O)c2ccc(C=C)cc2)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)C=C)N
• InChI: InChI=1S/C15H19N3O2/c1-3-10-4-6-11(7-5-10)15(20)18-9-12(16)8-13(18)14(19)17-2/h3-7,12-13H,1,8-9,16H2,2H3,(H,17,19)/t12-,13+/m1/s1
• InChIKey: BLOINOLDSNRHSV-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(4-ethenylbenzoyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(4-ethenylbenzoyl)-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-methyl-1-(4-vinylbenzoyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.328277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6738095
• LogD (pH = 7.4): -1.4717467
• Log P: 0.2658314
• 摩尔折射率: 77.6813 cm^3
• 极化性: 29.729116 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: -1.26
• LOG S: -1.43
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3