1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 701880
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N1CC(CC1)(c1ccccc1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N1CCC(C1)(O)c1ccccc1)c([nH]2)C
• InChI: InChI=1S/C23H26N2O2/c1-15-11-16(2)22-20(12-15)19(17(3)24-22)13-21(26)25-10-9-23(27,14-25)18-7-5-4-6-8-18/h4-8,11-12,24,27H,9-10,13-14H2,1-3H3
• InChIKey: VETHSNUPLLSWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-(3-hydroxy-3-phenylpyrrolidin-1-yl)-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 3-phenyl-1-[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.649993
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4829113
• LogD (pH = 7.4): 3.482911
• Log P: 3.4829113
• 摩尔折射率: 108.6609 cm^3
• 极化性: 42.58928 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.45
• LOG S: -4.79
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3