N1-tert-butyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 500765
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C(=O)(N1C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1C(=O)NC(C)(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H26N4O3/c1-21(2,3)24-20(27)25-13-7-10-17(25)19(26)23-16-9-4-5-11-18(16)28-15-8-6-12-22-14-15/h4-6,8-9,11-12,14,17H,7,10,13H2,1-3H3,(H,23,26)(H,24,27)
• InChIKey: ZQARNNYYFPBUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-tert-butyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N1-tert-butyl-N2-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~1~-(tert-butyl)-N~2~-[2-(3-pyridinyloxy)phenyl]-1,2-pyrrolidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 11.7845745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1273232
• LogD (pH = 7.4): 2.1731653
• Log P: 2.1738076
• 摩尔折射率: 107.3704 cm^3
• 极化性: 40.99358 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.45
• LOG S: -5.45
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5