N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 684462
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c[nH]c(=O)cc2)C1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)C)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H24N4O4/c1-3-20-19(26)16-8-14(10-23(16)11-15-6-4-12(2)27-15)22-18(25)13-5-7-17(24)21-9-13/h4-7,9,14,16H,3,8,10-11H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)/t14-,16-/m0/s1
• InChIKey: GWHFRXGSVMTZMK-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-[(5-methyl-2-furyl)methyl]pyrrolidin-3-yl}-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• LogD (pH = 5.5): -1.7717633
• LogD (pH = 7.4): -0.77034825
• Log P: -0.7167423
• 摩尔折射率: 100.7997 cm^3
• 极化性: 38.002182 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.588031
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: -1.22
• LOG S: -2.18
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 3