(2S,4S)-4-acetamido-N-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 602979
• 分子式: C18H28N6O3
• 平均质量: 376.45332
• 单一同位素质量: 376.22228879
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)Cc1cnc(nc1)N1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)N1CCOCC1)NC(=O)C
• InChI: InChI=1S/C18H28N6O3/c1-3-19-17(26)16-8-15(22-13(2)25)12-24(16)11-14-9-20-18(21-10-14)23-4-6-27-7-5-23/h9-10,15-16H,3-8,11-12H2,1-2H3,(H,19,26)(H,22,25)/t15-,16-/m0/s1
• InChIKey: KARKISCTZYHYBN-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.671896
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.5560194
• LogD (pH = 7.4): -1.020674
• Log P: -1.0069927
• 摩尔折射率: 101.9717 cm^3
• 极化性: 38.69226 Å^3
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.82
• LOG S: -1.7
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6