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

• ChemBase编号: 785902
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c[nH]c(=O)cc2)C1)C(=O)COCCC
• Canonical SMILES: CCCOCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H26N4O5/c1-3-7-27-11-16(24)22-10-13(8-14(22)18(26)19-4-2)21-17(25)12-5-6-15(23)20-9-12/h5-6,9,13-14H,3-4,7-8,10-11H2,1-2H3,(H,19,26)(H,20,23)(H,21,25)/t13-,14-/m0/s1
• InChIKey: UTAORIXWSXSMFW-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.588007
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.7689241
• LogD (pH = 7.4): -1.7691697
• Log P: -1.7689202
• 摩尔折射率: 98.6437 cm^3
• 极化性: 37.577187 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.58
• LOG S: -1.92
• 极化表面积: 120.6 Å^2
• 可自由旋转的化学键: 8