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

• ChemBase编号: 706312
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)CC(C)(C)C)C(C(=O)Nc2c(Oc3cnccc3)cccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)CC(C)(C)C)Nc1ccccc1Oc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-22(2,3)14-20(26)25-13-7-10-18(25)21(27)24-17-9-4-5-11-19(17)28-16-8-6-12-23-15-16/h4-6,8-9,11-12,15,18H,7,10,13-14H2,1-3H3,(H,24,27)
• InChIKey: RJEOYCUOAJILJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethylbutanoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(3,3-dimethylbutanoyl)-N-[2-(pyridin-3-yloxy)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3,3-dimethylbutanoyl)-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): 2.9154036
• LogD (pH = 7.4): 2.961246
• Log P: 2.9618883
• 摩尔折射率: 108.243 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6