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

• ChemBase编号: 712924
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)C
• InChI: InChI=1S/C23H26N2O3/c1-14-8-9-19-18(12-14)15(2)21(24-19)23(26)25-11-10-16(13-25)17-6-5-7-20(27-3)22(17)28-4/h5-9,12,16,24H,10-11,13H2,1-4H3
• InChIKey: JQWYIVORVVUUFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.747885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9060757
• LogD (pH = 7.4): 3.9060757
• Log P: 3.906076
• 摩尔折射率: 111.0102 cm^3
• 极化性: 43.173656 Å^3
• 极化表面积: 54.56 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: 1
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4