5-oxo-1-(pyridin-2-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 426114
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCOc1cnccc1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCCCOc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-18-11-15(13-23(18)14-16-5-1-2-8-21-16)19(25)22-9-4-10-26-17-6-3-7-20-12-17/h1-3,5-8,12,15H,4,9-11,13-14H2,(H,22,25)
• InChIKey: NMRGWGULHZIBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-2-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-2-ylmethyl)-N-[3-(pyridin-3-yloxy)propyl]pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(2-pyridinylmethyl)-N-[3-(3-pyridinyloxy)propyl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.066025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57348245
• LogD (pH = 7.4): -0.48713827
• Log P: -0.4859383
• 摩尔折射率: 95.1536 cm^3
• 极化性: 37.08261 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.57
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8