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

• ChemBase编号: 594453
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2ccncc2)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)C1CCC1)NC(=O)c1ccncc1)CC
• InChI: InChI=1S/C20H28N4O3/c1-3-23(4-2)20(27)17-12-16(13-24(17)19(26)15-6-5-7-15)22-18(25)14-8-10-21-11-9-14/h8-11,15-17H,3-7,12-13H2,1-2H3,(H,22,25)/t16-,17-/m0/s1
• InChIKey: BEGHUNOELZSTMV-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-cyclobutanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: N-{(3S,5S)-1-(cyclobutylcarbonyl)-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): 0.28885904
• LogD (pH = 7.4): 0.2919211
• Log P: 0.2919604
• 摩尔折射率: 101.676 cm^3
• 极化性: 39.036133 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: 0.11
• LOG S: -3.32
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6