5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-indole

• ChemBase编号: 636440
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: N1(CC(c2c(ccc(c2)OC)OC)CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1ccc2c(c1)cc[nH]2)OC
• InChI: InChI=1S/C21H24N2O2/c1-24-18-4-6-21(25-2)19(12-18)17-8-10-23(14-17)13-15-3-5-20-16(11-15)7-9-22-20/h3-7,9,11-12,17,22H,8,10,13-14H2,1-2H3
• InChIKey: OWPHIHNDMDFHPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-1H-indole
• 别名: 5-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29421043
• LogD (pH = 7.4): 1.7528228
• Log P: 3.6026363
• 摩尔折射率: 100.7212 cm^3
• 极化性: 40.134907 Å^3
• 极化表面积: 37.49 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: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.52
• 极化表面积: 37.49 Å^2
• 可自由旋转的化学键: 5