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

• ChemBase编号: 791685
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1)CC(C)(C)C
• Canonical SMILES: O=C(C1CCCN1CC(C)(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C21H27N3O2/c1-21(2,3)15-24-13-7-10-18(24)20(25)23-17-9-4-5-11-19(17)26-16-8-6-12-22-14-16/h4-6,8-9,11-12,14,18H,7,10,13,15H2,1-3H3,(H,23,25)
• InChIKey: JXGLISUYLCTRSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.799054
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2749821
• LogD (pH = 7.4): 3.0572822
• Log P: 3.6251273
• 摩尔折射率: 103.8625 cm^3
• 极化性: 40.172493 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.44
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6