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

• ChemBase编号: 617359
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(cn(c(=O)cc1)C)C(=O)N[C@H]1C[C@H](N(Cc2cocc2)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cocc1)NC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-3-20-19(26)16-8-15(11-23(16)9-13-6-7-27-12-13)21-18(25)14-4-5-17(24)22(2)10-14/h4-7,10,12,15-16H,3,8-9,11H2,1-2H3,(H,20,26)(H,21,25)/t15-,16-/m0/s1
• InChIKey: UQXQCCDWGMLOEP-HOTGVXAUSA-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]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(furan-3-ylmethyl)pyrrolidin-3-yl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-furylmethyl)pyrrolidin-3-yl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• 摩尔折射率: 100.6692 cm^3
• 极化性: 38.07484 Å^3
• 极化表面积: 94.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.679281
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5105883
• LogD (pH = 7.4): -0.64891
• Log P: -0.6126287

Provided by Chembridge

• 极化表面积: 96.58 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: -1.33
• LOG S: -2.09