(2S,4S)-4-amino-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 455283
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(CN2[C@H](C(=O)N(CC)CC)C[C@@H](C2)N)c(onc1C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1c(C)noc1C)N)CC
• InChI: InChI=1S/C15H26N4O2/c1-5-18(6-2)15(20)14-7-12(16)8-19(14)9-13-10(3)17-21-11(13)4/h12,14H,5-9,16H2,1-4H3/t12-,14-/m0/s1
• InChIKey: IVIHEAOGFZTJIJ-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(3,5-dimethylisoxazol-4-yl)methyl]-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2874632
• LogD (pH = 7.4): -2.1356096
• Log P: -0.19469744
• 摩尔折射率: 83.243 cm^3
• 极化性: 31.792004 Å^3
• 极化表面积: 75.6 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: 5
• 质子供体: 1
• Log P: 0.44
• LOG S: -1.72
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5