(2S,4R)-4-amino-N-ethyl-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxamide

• ChemBase编号: 642586
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: N1(C(=O)c2c(=O)[nH]c(cc2)C(C)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc([nH]c1=O)C(C)C)N
• InChI: InChI=1S/C16H24N4O3/c1-4-18-15(22)13-7-10(17)8-20(13)16(23)11-5-6-12(9(2)3)19-14(11)21/h5-6,9-10,13H,4,7-8,17H2,1-3H3,(H,18,22)(H,19,21)/t10-,13+/m1/s1
• InChIKey: MVAGVFPCUXEOCZ-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carbonyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(6-isopropyl-2-oxo-1H-pyridine-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.70577
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.9905403
• LogD (pH = 7.4): -2.7874172
• Log P: -1.1773771
• 摩尔折射率: 88.3637 cm^3
• 极化性: 33.441914 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.65
• LOG S: -1.44
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4