(1r,4r)-4-{[3-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 198776
• 分子式: C26H30N2O7
• 平均质量: 482.5256
• 单一同位素质量: 482.20530131
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(NC[C@@H]1CC[C@H](CC1)C(=O)O)CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C26H30N2O7/c1-14-13-34-21-11-22-19(9-18(14)21)15(2)20(26(33)35-22)10-24(30)27-8-7-23(29)28-12-16-3-5-17(6-4-16)25(31)32/h9,11,13,16-17H,3-8,10,12H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)/t16-,17-
• InChIKey: LGPWEDBFIDYQAL-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[3-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[3-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164254686
• PubChem CID: 1753482

理论计算性质

• Acid pKa: 4.4165926
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0443712
• LogD (pH = 7.4): -0.7144904
• Log P: 2.1606672
• 摩尔折射率: 126.5431 cm^3
• 极化性: 49.86119 Å^3
• 极化表面积: 134.94 Å^2
• 可自由旋转的化学键: 8
• 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