1-[(6-methylpyridin-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 749028
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)Cc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC1C(=O)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c1-17-7-4-8-18(25-17)16-27-14-6-11-21(27)23(28)26-20-10-2-3-12-22(20)29-19-9-5-13-24-15-19/h2-5,7-10,12-13,15,21H,6,11,14,16H2,1H3,(H,26,28)
• InChIKey: HTJUSQNWOGMVRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(6-methylpyridin-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(6-methylpyridin-2-yl)methyl]-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(6-methyl-2-pyridinyl)methyl]-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.798217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9421359
• LogD (pH = 7.4): 2.6984587
• Log P: 2.722466
• 摩尔折射率: 112.2452 cm^3
• 极化性: 43.262493 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: 2.58
• LOG S: -3.87
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6