(2S,4S)-N,N-diethyl-4-(2-hydroxyacetamido)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 862745
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)CO)Cc1cn(nc1)C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1cnn(c1)C(C)C)NC(=O)CO)CC
• InChI: InChI=1S/C18H31N5O3/c1-5-21(6-2)18(26)16-7-15(20-17(25)12-24)11-22(16)9-14-8-19-23(10-14)13(3)4/h8,10,13,15-16,24H,5-7,9,11-12H2,1-4H3,(H,20,25)/t15-,16-/m0/s1
• InChIKey: XCPFENJEZRETSI-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N,N-diethyl-4-(2-hydroxyacetamido)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N,N-diethyl-4-(2-hydroxyacetamido)-1-[(1-isopropylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-N,N-diethyl-4-(glycoloylamino)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.562105
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5300038
• LogD (pH = 7.4): -0.7188151
• Log P: -0.68733275
• 摩尔折射率: 111.2766 cm^3
• 极化性: 38.544453 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: -0.8
• LOG S: -2.49
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 8