(1r,4r)-4-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 223700
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)NC[C@@H]1CC[C@@H](C(=O)O)CC1
• Canonical SMILES: COc1cccc2c1n(CCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc2
• InChI: InChI=1S/C20H26N2O4/c1-26-17-4-2-3-15-9-11-22(19(15)17)12-10-18(23)21-13-14-5-7-16(8-6-14)20(24)25/h2-4,9,11,14,16H,5-8,10,12-13H2,1H3,(H,21,23)(H,24,25)/t14-,16-
• InChIKey: DLXSVSVIYGTRNM-KOMQPUFPSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[3-(7-methoxy-1H-indol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[3-(7-methoxyindol-1-yl)propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164279610
• PubChem CID: 49652423

理论计算性质

• Acid pKa: 4.4165916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4904741
• LogD (pH = 7.4): -0.26838768
• Log P: 2.6067698
• 摩尔折射率: 97.9922 cm^3
• 极化性: 39.29744 Å^3
• 极化表面积: 80.56 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