(2S,4R)-N,N-diethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide

• ChemBase编号: 847052
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)Cc1cn(nc1)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cnn(c1)CC)NC(=O)CO)CC
• InChI: InChI=1S/C17H29N5O3/c1-4-20(5-2)17(25)15-7-14(19-16(24)12-23)11-21(15)9-13-8-18-22(6-3)10-13/h8,10,14-15,23H,4-7,9,11-12H2,1-3H3,(H,19,24)/t14-,15+/m1/s1
• InChIKey: AMPNNNQZOWJJEN-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-1-[(1-ethylpyrazol-4-yl)methyl]-4-(2-hydroxyacetamido)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(glycoloylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.554616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9823601
• LogD (pH = 7.4): -1.1384312
• Log P: -1.1039078
• 摩尔折射率: 106.8578 cm^3
• 极化性: 36.71043 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.15
• LOG S: -2.09
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 8