2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1H-indole

• ChemBase编号: 754056
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)c1c(C)c2c(n1C)cccc2)OC
• InChI: InChI=1S/C23H26N2O3/c1-15-18-7-5-6-8-20(18)24(2)22(15)23(26)25-12-11-16(14-25)19-13-17(27-3)9-10-21(19)28-4/h5-10,13,16H,11-12,14H2,1-4H3
• InChIKey: GPBRJBMDAFYKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethyl-1H-indole
• IUPAC传统名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1,3-dimethylindole
• 别名: 2-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-1,3-dimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6163304
• LogD (pH = 7.4): 3.6163306
• Log P: 3.6163306
• 摩尔折射率: 110.8657 cm^3
• 极化性: 43.16889 Å^3
• 极化表面积: 43.7 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: 0
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4