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

• ChemBase编号: 475045
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2c[nH]c(=O)cc2)C1)Cc1n(ccn1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1nccn1C)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H24N6O3/c1-3-19-18(27)14-8-13(10-24(14)11-15-20-6-7-23(15)2)22-17(26)12-4-5-16(25)21-9-12/h4-7,9,13-14H,3,8,10-11H2,1-2H3,(H,19,27)(H,21,25)(H,22,26)/t13-,14+/m1/s1
• InChIKey: SYZNAJXMZPODJT-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.588019
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4140394
• LogD (pH = 7.4): -1.8192843
• Log P: -1.7981777
• 摩尔折射率: 100.4376 cm^3
• 极化性: 37.950836 Å^3
• 极化表面积: 108.36 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: -2.16
• LOG S: -1.38
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 6