(2S,4S)-4-amino-1-(1-carbamoylcyclopropanecarbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 651182
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: C1(C(=O)N2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)(CC1)C(=O)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C1(CC1)C(=O)N)N)CC
• InChI: InChI=1S/C14H24N4O3/c1-3-17(4-2)11(19)10-7-9(15)8-18(10)13(21)14(5-6-14)12(16)20/h9-10H,3-8,15H2,1-2H3,(H2,16,20)/t9-,10-/m0/s1
• InChIKey: BQLSIYMTOHQCDB-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(1-carbamoylcyclopropanecarbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(1-carbamoylcyclopropanecarbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[1-(aminocarbonyl)cyclopropyl]carbonyl}-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.104952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6069007
• LogD (pH = 7.4): -3.405095
• Log P: -1.6671926
• 摩尔折射率: 77.158 cm^3
• 极化性: 30.27078 Å^3
• 极化表面积: 109.73 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: 4
• 质子供体: 2
• Log P: -2.38
• LOG S: -0.64
• 极化表面积: 109.73 Å^2
• 可自由旋转的化学键: 5