(2S,4R)-4-amino-1-(2,2-dimethylpent-4-en-1-yl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 694764
• 分子式: C16H31N3O
• 平均质量: 281.43684
• 单一同位素质量: 281.24671263
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)CC(CC=C)(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC(CC=C)(C)C)N)CC
• InChI: InChI=1S/C16H31N3O/c1-6-9-16(4,5)12-19-11-13(17)10-14(19)15(20)18(7-2)8-3/h6,13-14H,1,7-12,17H2,2-5H3/t13-,14+/m1/s1
• InChIKey: WNGJXFBYFVDJAD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-(2,2-dimethylpent-4-en-1-yl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-(2,2-dimethylpent-4-en-1-yl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-(2,2-dimethylpent-4-en-1-yl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4830432
• LogD (pH = 7.4): -0.4920262
• Log P: 1.5928059
• 摩尔折射率: 84.8356 cm^3
• 极化性: 33.500854 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.56
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 7