3-(2-methylphenyl)-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 383748
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-14-11-16(3)20-18(12-14)17(4)21(24-20)22(26)25-10-9-23(27,13-25)19-8-6-5-7-15(19)2/h5-8,11-12,24,27H,9-10,13H2,1-4H3
• InChIKey: GANZQHPZGRVLBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 3-(2-methylphenyl)-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• 别名: 3-(2-methylphenyl)-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.512131
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2500286
• LogD (pH = 7.4): 4.250028
• Log P: 4.2500286
• 摩尔折射率: 109.4197 cm^3
• 极化性: 42.299183 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 2