1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase编号: 746669
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C22H26N2O2/c1-15-6-4-5-7-19(15)22(25)10-11-24(14-22)13-21-16(2)18-12-17(26-3)8-9-20(18)23-21/h4-9,12,23,25H,10-11,13-14H2,1-3H3
• InChIKey: VBBXAZRHYVLHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC传统名: 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol
• 别名: 1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-3-(2-methylphenyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.679575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.47602
• LogD (pH = 7.4): 2.0371952
• Log P: 3.7089188
• 摩尔折射率: 105.4714 cm^3
• 极化性: 41.83866 Å^3
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -3.45
• 极化表面积: 48.49 Å^2
• 可自由旋转的化学键: 4