2-[N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 624809
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(c2c([nH]c1C)c(cc(c2)C)C)CC(=O)N(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(CC(=O)N(C(c1cccnc1)C(=O)O)C)c([nH]2)C
• InChI: InChI=1S/C21H23N3O3/c1-12-8-13(2)19-17(9-12)16(14(3)23-19)10-18(25)24(4)20(21(26)27)15-6-5-7-22-11-15/h5-9,11,20,23H,10H2,1-4H3,(H,26,27)
• InChIKey: SPEFBAMGMHIQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido]-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: [N-methyl-2-(2,5,7-trimethyl-1H-indol-3-yl)acetamido](pyridin-3-yl)acetic acid
• 别名: {methyl[(2,5,7-trimethyl-1H-indol-3-yl)acetyl]amino}(3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.488956
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0906054
• LogD (pH = 7.4): -0.4448309
• Log P: 1.7798595
• 摩尔折射率: 103.5854 cm^3
• 极化性: 40.431847 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.56
• LOG S: -2.75
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5