methyl 4-{[(2-{1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate

• ChemBase编号: 733649
• 分子式: C26H29F2N3O3
• 平均质量: 469.5235664
• 单一同位素质量: 469.21769824
• SMILES: [nH]1c2c(c(c1C)CCN1C(=O)CCC1CCNCc1ccc(C(=O)OC)cc1)cc(cc2F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)CNCCC1CCC(=O)N1CCc1c(C)[nH]c2c1cc(F)cc2F
• InChI: InChI=1S/C26H29F2N3O3/c1-16-21(22-13-19(27)14-23(28)25(22)30-16)10-12-31-20(7-8-24(31)32)9-11-29-15-17-3-5-18(6-4-17)26(33)34-2/h3-6,13-14,20,29-30H,7-12,15H2,1-2H3
• InChIKey: UACJWGGSNHJKDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2-{1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2-{1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxopyrrolidin-2-yl}ethyl)amino]methyl}benzoate
• 别名: methyl 4-{[(2-{1-[2-(5,7-difluoro-2-methyl-1H-indol-3-yl)ethyl]-5-oxo-2-pyrrolidinyl}ethyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.767247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56667084
• LogD (pH = 7.4): 1.7349344
• Log P: 3.7242017
• 摩尔折射率: 127.0891 cm^3
• 极化性: 49.2061 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.35
• LOG S: -5.37
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 9