(4-{[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol

• ChemBase编号: 629012
• 分子式: C24H26N2O2
• 平均质量: 374.47544
• 单一同位素质量: 374.19942808
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c1-25-22(21-5-3-2-4-6-21)11-12-23(25)24(28)26-14-13-20(16-26)15-18-7-9-19(17-27)10-8-18/h2-12,20,27H,13-17H2,1H3
• InChIKey: OIYLXCDXYBTQNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• IUPAC传统名: (4-{[1-(1-methyl-5-phenylpyrrole-2-carbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
• 别名: [4-({1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]pyrrolidin-3-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.010259
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.643819
• LogD (pH = 7.4): 3.643819
• Log P: 3.643819
• 摩尔折射率: 113.001 cm^3
• 极化性: 44.142277 Å^3
• 极化表面积: 45.47 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: 2
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.85
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5