(2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 415109
• 分子式: C17H25N5O4
• 平均质量: 363.4115
• 单一同位素质量: 363.19065431
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)CO)C(=O)c1ncc(nc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ncc(nc1)C)NC(=O)CO)CC
• InChI: InChI=1S/C17H25N5O4/c1-4-21(5-2)17(26)14-6-12(20-15(24)10-23)9-22(14)16(25)13-8-18-11(3)7-19-13/h7-8,12,14,23H,4-6,9-10H2,1-3H3,(H,20,24)/t12-,14+/m1/s1
• InChIKey: HOZHCGNBFXSYJX-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,N-diethyl-4-(2-hydroxyacetamido)-1-(5-methylpyrazine-2-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-N,N-diethyl-4-(glycoloylamino)-1-[(5-methylpyrazin-2-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.404796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.450106
• LogD (pH = 7.4): -2.450105
• Log P: -2.4501045
• 摩尔折射率: 93.4406 cm^3
• 极化性: 35.825485 Å^3
• 极化表面积: 115.73 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: -2.2
• LOG S: -1.28
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 6