N-[(3S,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 714298
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2ccncc2)C1)C(=O)C1CC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C1CC1)NC(=O)c1ccncc1)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-22(4-2)19(26)16-11-15(12-23(16)18(25)14-5-6-14)21-17(24)13-7-9-20-10-8-13/h7-10,14-16H,3-6,11-12H2,1-2H3,(H,21,24)/t15-,16-/m0/s1
• InChIKey: XVDMQYXKNQVVLB-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclopropanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-{(3S,5S)-1-(cyclopropylcarbonyl)-5-[(diethylamino)carbonyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.25549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15570953
• LogD (pH = 7.4): -0.15264754
• Log P: -0.15260828
• 摩尔折射率: 97.075 cm^3
• 极化性: 37.20158 Å^3
• 极化表面积: 82.61 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: -0.46
• LOG S: -2.73
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6