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

• ChemBase编号: 662047
• 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)c2cnccc2)C1)C(=O)C1CCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCC1)NC(=O)c1cccnc1)CC
• InChI: InChI=1S/C20H28N4O3/c1-3-23(4-2)20(27)17-11-16(13-24(17)19(26)14-7-5-8-14)22-18(25)15-9-6-10-21-12-15/h6,9-10,12,14,16-17H,3-5,7-8,11,13H2,1-2H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: VXWFPVBHXSATAS-SJORKVTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.929818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28687894
• LogD (pH = 7.4): 0.29189584
• Log P: 0.2919604
• 摩尔折射率: 101.676 cm^3
• 极化性: 39.036777 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: 0.51
• LOG S: -2.35
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6