N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 379322
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N[C@H]2C[C@H](N(C2)CC=C(C)C)C(=O)NCC)c(=O)cc([nH]c1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1c[nH]c(cc1=O)C
• InChI: InChI=1S/C19H28N4O3/c1-5-20-19(26)16-9-14(11-23(16)7-6-12(2)3)22-18(25)15-10-21-13(4)8-17(15)24/h6,8,10,14,16H,5,7,9,11H2,1-4H3,(H,20,26)(H,21,24)(H,22,25)/t14-,16-/m0/s1
• InChIKey: AMEBNVSIHKBCLC-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.131087
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.4974096
• LogD (pH = 7.4): 0.24547623
• Log P: 0.27137437
• 摩尔折射率: 103.23 cm^3
• 极化性: 38.70575 Å^3
• 极化表面积: 90.54 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: 4
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.84
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6