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

• ChemBase编号: 330187
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)C(C)(C)C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C(C)(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-21(2,3)20(26)24-13-7-10-17(24)19(25)23-16-9-4-5-11-18(16)27-15-8-6-12-22-14-15/h4-6,8-9,11-12,14,17H,7,10,13H2,1-3H3,(H,23,25)
• InChIKey: LEXSYJKVEGOZAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.786914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9827693
• LogD (pH = 7.4): 3.0286117
• Log P: 3.029254
• 摩尔折射率: 103.6938 cm^3
• 极化性: 39.851936 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 2.14
• LOG S: -3.84
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5