(2S)-N-[2-(2-fluorophenyl)ethyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

• ChemBase编号: 213157
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: c12c([nH]c3c1cccc3)c(nc(C(=O)N[C@H](C(=O)NCCc1c(F)cccc1)C)c2)C
• Canonical SMILES: C[C@@H](C(=O)NCCc1ccccc1F)NC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H23FN4O2/c1-14-22-18(17-8-4-6-10-20(17)29-22)13-21(27-14)24(31)28-15(2)23(30)26-12-11-16-7-3-5-9-19(16)25/h3-10,13,15,29H,11-12H2,1-2H3,(H,26,30)(H,28,31)/t15-/m0/s1
• InChIKey: AWRKMROMSYLNRL-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[2-(2-fluorophenyl)ethyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide
• IUPAC传统名: (2S)-N-[2-(2-fluorophenyl)ethyl]-2-({1-methyl-9H-pyrido[3,4-b]indol-3-yl}formamido)propanamide

登记号

• PubChem SID: 164269067
• PubChem CID: 7095442

理论计算性质

• Acid pKa: 12.905298
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0839891
• LogD (pH = 7.4): 3.0840652
• Log P: 3.0840673
• 摩尔折射率: 116.3913 cm^3
• 极化性: 46.408405 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds