2-(1-{[3-(1H-indol-3-yl)propanamido]methyl}cyclohexyl)acetic acid

• ChemBase编号: 218926
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: [nH]1cc(c2c1cccc2)CCC(=O)NCC1(CC(=O)O)CCCCC1
• Canonical SMILES: O=C(CCc1c[nH]c2c1cccc2)NCC1(CCCCC1)CC(=O)O
• InChI: InChI=1S/C20H26N2O3/c23-18(9-8-15-13-21-17-7-3-2-6-16(15)17)22-14-20(12-19(24)25)10-4-1-5-11-20/h2-3,6-7,13,21H,1,4-5,8-12,14H2,(H,22,23)(H,24,25)
• InChIKey: SNSCTRWPGBQXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(1H-indol-3-yl)propanamido]methyl}cyclohexyl)acetic acid
• IUPAC传统名: (1-{[3-(1H-indol-3-yl)propanamido]methyl}cyclohexyl)acetic acid

登记号

• PubChem SID: 164274836
• PubChem CID: 16408866

理论计算性质

• Acid pKa: 4.706058
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.329791
• LogD (pH = 7.4): 0.55204266
• Log P: 3.1876693
• 摩尔折射率: 96.1815 cm^3
• 极化性: 38.61627 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 7
• 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