(2S,4S)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxamide

• ChemBase编号: 458851
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1)Cc1cnc(nc1)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cnc(nc1)CC)NC(=O)c1ccco1
• InChI: InChI=1S/C19H25N5O3/c1-3-17-21-9-13(10-22-17)11-24-12-14(8-15(24)18(25)20-4-2)23-19(26)16-6-5-7-27-16/h5-7,9-10,14-15H,3-4,8,11-12H2,1-2H3,(H,20,25)(H,23,26)/t14-,15-/m0/s1
• InChIKey: YFWWLYZKAFKUAN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(furan-2-amido)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-[(2-ethylpyrimidin-5-yl)methyl]-4-(2-furoylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.987502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17797914
• LogD (pH = 7.4): 0.4470671
• Log P: 0.4518462
• 摩尔折射率: 100.8353 cm^3
• 极化性: 38.223827 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.94
• LOG S: -2.42
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 7