(1r,4r)-4-{[3-(3-acetyl-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 223870
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(cn(c2c1cccc2)CCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)C(=O)C
• Canonical SMILES: O=C(CCn1cc(c2c1cccc2)C(=O)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-14(24)18-13-23(19-5-3-2-4-17(18)19)11-10-20(25)22-12-15-6-8-16(9-7-15)21(26)27/h2-5,13,15-16H,6-12H2,1H3,(H,22,25)(H,26,27)/t15-,16-
• InChIKey: WIQKDLLUAKORNG-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[3-(3-acetyl-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[3-(3-acetylindol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164279780
• PubChem CID: 49652555

理论计算性质

• Acid pKa: 4.4165916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2057928
• LogD (pH = 7.4): -0.5530689
• Log P: 2.3220887
• 摩尔折射率: 101.9318 cm^3
• 极化性: 40.51831 Å^3
• 极化表面积: 88.4 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