1-(4-methylpentanoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 834786
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)C(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)N1CCCC1C(=O)Nc1ccccc1Oc1cccnc1)C
• InChI: InChI=1S/C22H27N3O3/c1-16(2)11-12-21(26)25-14-6-9-19(25)22(27)24-18-8-3-4-10-20(18)28-17-7-5-13-23-15-17/h3-5,7-8,10,13,15-16,19H,6,9,11-12,14H2,1-2H3,(H,24,27)
• InChIKey: ZZEPRZDRNRIGIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylpentanoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(4-methylpentanoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-methylpentanoyl)-N-[2-(3-pyridinyloxy)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 11.786923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.059925
• LogD (pH = 7.4): 3.1057675
• Log P: 3.1064098
• 摩尔折射率: 108.3689 cm^3
• 极化性: 41.69225 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.57
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6