3-(4-fluorophenyl)-3-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid

• ChemBase编号: 391674
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NC(CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC(c1ccc(cc1)F)CC(=O)O
• InChI: InChI=1S/C22H23FN2O3/c1-12-4-5-13(2)22-21(12)17(14(3)24-22)10-19(26)25-18(11-20(27)28)15-6-8-16(23)9-7-15/h4-9,18,24H,10-11H2,1-3H3,(H,25,26)(H,27,28)
• InChIKey: IPSDJVOFKFHRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-3-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid
• IUPAC传统名: 3-(4-fluorophenyl)-3-[2-(2,4,7-trimethyl-1H-indol-3-yl)acetamido]propanoic acid
• 别名: 3-(4-fluorophenyl)-3-{[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]amino}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.355039
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8216176
• LogD (pH = 7.4): 1.0725834
• Log P: 3.9948318
• 摩尔折射率: 105.6863 cm^3
• 极化性: 40.984676 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.54
• LOG S: -5.01
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6