1-(pyridin-2-ylmethyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 463550
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccccn1)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c27-22(20-10-6-14-26(20)16-17-7-3-4-13-24-17)25-19-9-1-2-11-21(19)28-18-8-5-12-23-15-18/h1-5,7-9,11-13,15,20H,6,10,14,16H2,(H,25,27)
• InChIKey: RMOLDVWTJDWTBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.798214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.913415
• LogD (pH = 7.4): 2.572835
• Log P: 2.5910957
• 摩尔折射率: 107.6537 cm^3
• 极化性: 41.496597 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.37
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6