N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 837215
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2c[nH]c(=O)cc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1ccc(=O)[nH]c1)CC
• InChI: InChI=1S/C20H30N4O3/c1-3-23(4-2)20(27)17-11-15(13-24(17)16-7-5-6-8-16)22-19(26)14-9-10-18(25)21-12-14/h9-10,12,15-17H,3-8,11,13H2,1-2H3,(H,21,25)(H,22,26)/t15-,17+/m1/s1
• InChIKey: QLENSHAYSFJYOC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclopentyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{(3R,5S)-1-cyclopentyl-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.5893135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2825708
• LogD (pH = 7.4): -0.5137537
• Log P: 0.2341625
• 摩尔折射率: 104.705 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 81.75 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: 2
• Log P: -0.09
• LOG S: -3.16
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6