N-[(3R,5S)-1-cyclohexyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 455425
• 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)NC(C)C)C[C@@H](NC(=O)c2c[nH]c(=O)cc2)C1)C1CCCCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C1CCCCC1)NC(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C20H30N4O3/c1-13(2)22-20(27)17-10-15(12-24(17)16-6-4-3-5-7-16)23-19(26)14-8-9-18(25)21-11-14/h8-9,11,13,15-17H,3-7,10,12H2,1-2H3,(H,21,25)(H,22,27)(H,23,26)/t15-,17+/m1/s1
• InChIKey: SGQULMIGQQDBKM-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-cyclohexyl-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-cyclohexyl-5-(isopropylcarbamoyl)pyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{(3R,5S)-1-cyclohexyl-5-[(isopropylamino)carbonyl]pyrrolidin-3-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.589437
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.0382326
• LogD (pH = 7.4): -0.26684687
• Log P: 0.5148222
• 摩尔折射率: 104.0795 cm^3
• 极化性: 40.065155 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.22
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5