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

• ChemBase编号: 700865
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(C(=O)c2ccc(C=C)cc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)C=C)N
• InChI: InChI=1S/C16H21N3O2/c1-3-11-5-7-12(8-6-11)16(21)19-10-13(17)9-14(19)15(20)18-4-2/h3,5-8,13-14H,1,4,9-10,17H2,2H3,(H,18,20)/t13-,14+/m1/s1
• InChIKey: NKNPWQDBYLNPQA-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.73
• LOG S: -1.98
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2

JChem

• 摩尔折射率: 82.4299 cm^3
• 极化性: 31.569668 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.280698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3170016
• LogD (pH = 7.4): -1.1149386
• Log P: 0.62263936