N-[(3R,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 432135
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc(=O)n(cc2)CC)C1)C(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C)NC(=O)c1ccn(c(=O)c1)CC)CC
• InChI: InChI=1S/C19H28N4O4/c1-5-21(6-2)19(27)16-11-15(12-23(16)13(4)24)20-18(26)14-8-9-22(7-3)17(25)10-14/h8-10,15-16H,5-7,11-12H2,1-4H3,(H,20,26)/t15-,16+/m1/s1
• InChIKey: WXSKPTSLCWCSDY-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-acetyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1-ethyl-2-oxopyridine-4-carboxamide
• 别名: N-{(3R,5S)-1-acetyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-1-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 15.388183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3131617
• LogD (pH = 7.4): -1.313161
• Log P: -1.313161
• 摩尔折射率: 102.2083 cm^3
• 极化性: 38.675438 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.14
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 6