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

• ChemBase编号: 444800
• 分子式: C20H29FN4O2
• 平均质量: 376.4682632
• 单一同位素质量: 376.22745441
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2cc(F)cnc2)C1)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C1CCCC1)NC(=O)c1cncc(c1)F)CC
• InChI: InChI=1S/C20H29FN4O2/c1-3-24(4-2)20(27)18-10-16(13-25(18)17-7-5-6-8-17)23-19(26)14-9-15(21)12-22-11-14/h9,11-12,16-18H,3-8,10,13H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
• InChIKey: DKLOSCUHXSATQB-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.335135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.877519
• LogD (pH = 7.4): 0.837618
• Log P: 1.338105
• 摩尔折射率: 102.0342 cm^3
• 极化性: 39.018776 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.72
• LOG S: -3.41
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6