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

• ChemBase编号: 470522
• 分子式: C16H23FN4O2
• 平均质量: 322.3778232
• 单一同位素质量: 322.18050422
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cc(F)cnc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cncc(c1)F)CC
• InChI: InChI=1S/C16H23FN4O2/c1-4-21(5-2)16(23)14-7-13(10-20(14)3)19-15(22)11-6-12(17)9-18-8-11/h6,8-9,13-14H,4-5,7,10H2,1-3H3,(H,19,22)/t13-,14+/m1/s1
• InChIKey: ULNKVVJJGZUSLZ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.33514
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3203688
• LogD (pH = 7.4): -0.110798374
• Log P: -0.016596904
• 摩尔折射率: 85.621 cm^3
• 极化性: 32.40718 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: 0.23
• LOG S: -3.06
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5