1-(3,3-dimethylbutanoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 438371
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: N1(C(=O)CC(C)(C)C)C(C(=O)Nc2c(c3ccc(cc3)OC)cccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1ccccc1NC(=O)C1CCCN1C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H30N2O3/c1-24(2,3)16-22(27)26-15-7-10-21(26)23(28)25-20-9-6-5-8-19(20)17-11-13-18(29-4)14-12-17/h5-6,8-9,11-14,21H,7,10,15-16H2,1-4H3,(H,25,28)
• InChIKey: TUDYIQJJMHDTNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-dimethylbutanoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(3,3-dimethylbutanoyl)-N-[2-(4-methoxyphenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(3,3-dimethylbutanoyl)-N-(4'-methoxy-2-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 12.782654
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1688275
• LogD (pH = 7.4): 4.168826
• Log P: 4.1688275
• 摩尔折射率: 115.7585 cm^3
• 极化性: 45.74015 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.64
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5