(2S)-3-(pyridin-4-yl)-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]propanoic acid

• ChemBase编号: 642971
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H](C(=O)O)Cc1ccncc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1ccncc1
• InChI: InChI=1S/C20H21N3O3/c1-11-8-12(2)17-15(9-11)13(3)18(23-17)19(24)22-16(20(25)26)10-14-4-6-21-7-5-14/h4-9,16,23H,10H2,1-3H3,(H,22,24)(H,25,26)/t16-/m0/s1
• InChIKey: RLGLLYBLXKOJHY-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(pyridin-4-yl)-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]propanoic acid
• IUPAC传统名: (2S)-3-(pyridin-4-yl)-2-[(3,5,7-trimethyl-1H-indol-2-yl)formamido]propanoic acid
• 别名: 3-(4-pyridinyl)-N-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-L-alanine

理论计算性质

Provided by Chembridge

• LOG S: -3.18
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 3.18

JChem

• 摩尔折射率: 99.1613 cm^3
• 极化性: 38.38807 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7279325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5588149
• LogD (pH = 7.4): -0.011113745
• Log P: 2.089804