N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 733471
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cnc(cc2)C)C1)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H28N4O4/c1-4-22(5-2)19(27)16-10-15(12-23(16)17(25)8-9-24)21-18(26)14-7-6-13(3)20-11-14/h6-7,11,15-16,24H,4-5,8-10,12H2,1-3H3,(H,21,26)/t15-,16+/m1/s1
• InChIKey: BBRJJWXHLKCMNX-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(3-hydroxypropanoyl)pyrrolidin-3-yl]-6-methylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.221096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4106423
• LogD (pH = 7.4): -1.3816531
• Log P: -1.3812697
• 摩尔折射率: 100.6689 cm^3
• 极化性: 38.499676 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.75
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 7