N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4,6-dimethylpyridine-3-carboxamide

• ChemBase编号: 596861
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2c(cc(nc2)C)C)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cnc(cc1C)C)CC
• InChI: InChI=1S/C18H28N4O2/c1-6-22(7-2)18(24)16-9-14(11-21(16)5)20-17(23)15-10-19-13(4)8-12(15)3/h8,10,14,16H,6-7,9,11H2,1-5H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: GQOOGWKPLZHNON-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4,6-dimethylpyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4,6-dimethylpyridine-3-carboxamide
• 别名: N-{(3R,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-4,6-dimethylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.556617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.134146
• LogD (pH = 7.4): 0.36754003
• Log P: 0.4854927
• 摩尔折射率: 95.0373 cm^3
• 极化性: 36.219578 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.35
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5