N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 353053
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(Cc3cocc3)C2)C(=O)NCC)c(=O)cc([nH]c1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H24N4O4/c1-3-20-19(26)16-7-14(10-23(16)9-13-4-5-27-11-13)22-18(25)15-8-21-12(2)6-17(15)24/h4-6,8,11,14,16H,3,7,9-10H2,1-2H3,(H,20,26)(H,21,24)(H,22,25)/t14-,16-/m0/s1
• InChIKey: RAOXBJFUNCSOLN-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.129843
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6017923
• LogD (pH = 7.4): -0.23264617
• Log P: -0.22515307
• 摩尔折射率: 101.2378 cm^3
• 极化性: 38.07484 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.51
• LOG S: -1.94
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 6