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

• ChemBase编号: 771197
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N[C@H]1C[C@H](N(C1)CC(C)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC(C)C)NC(=O)c1cc(C#N)c(=O)[nH]c1C
• InChI: InChI=1S/C19H27N5O3/c1-5-21-19(27)16-7-14(10-24(16)9-11(2)3)23-18(26)15-6-13(8-20)17(25)22-12(15)4/h6,11,14,16H,5,7,9-10H2,1-4H3,(H,21,27)(H,22,25)(H,23,26)/t14-,16-/m0/s1
• InChIKey: LXENKJOUXWYPKD-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.820515
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.5611043
• LogD (pH = 7.4): -1.351021
• Log P: -1.4522401
• 摩尔折射率: 103.2634 cm^3
• 极化性: 38.81686 Å^3
• 极化表面积: 114.33 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: -0.74
• LOG S: -2.87
• 极化表面积: 118.09 Å^2
• 可自由旋转的化学键: 6