(2S,4R)-4-amino-1-(but-3-enoyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 448686
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)CC=C
• Canonical SMILES: C=CCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)N
• InChI: InChI=1S/C13H23N3O2/c1-4-7-12(17)16-9-10(14)8-11(16)13(18)15(5-2)6-3/h4,10-11H,1,5-9,14H2,2-3H3/t10-,11+/m1/s1
• InChIKey: NPILOOOJPOKETI-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(but-3-enoyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(but-3-enoyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-but-3-enoyl-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.40674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4863472
• LogD (pH = 7.4): -2.2845502
• Log P: -0.5466366
• 摩尔折射率: 70.9904 cm^3
• 极化性: 27.65237 Å^3
• 极化表面积: 66.64 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: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.17
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 5