N-(4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamido}phenyl)-N-methylacetamide

• ChemBase编号: 774253
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C1(c2c(C)cccc2)(CN(CC(=O)Nc2ccc(N(C(=O)C)C)cc2)CC1)O
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C22H27N3O3/c1-16-6-4-5-7-20(16)22(28)12-13-25(15-22)14-21(27)23-18-8-10-19(11-9-18)24(3)17(2)26/h4-11,28H,12-15H2,1-3H3,(H,23,27)
• InChIKey: ZNUFHHJXBYEZSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamido}phenyl)-N-methylacetamide
• IUPAC传统名: N-(4-{2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamido}phenyl)-N-methylacetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.333534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.044454012
• LogD (pH = 7.4): 1.4246649
• Log P: 1.6239942
• 摩尔折射率: 110.7312 cm^3
• 极化性: 42.0635 Å^3
• 极化表面积: 72.88 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: 2
• Log P: 1.95
• LOG S: -3.64
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5