(1r,4r)-4-{[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 216688
• 分子式: C27H35NO7
• 平均质量: 485.5693
• 单一同位素质量: 485.24135247
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C27H35NO7/c1-4-5-18-12-23(30)34-25-19-10-11-27(2,3)35-20(19)13-21(24(18)25)33-15-22(29)28-14-16-6-8-17(9-7-16)26(31)32/h12-13,16-17H,4-11,14-15H2,1-3H3,(H,28,29)(H,31,32)/t16-,17-
• InChIKey: UCGGBFYNJMDOGD-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-({8,8-dimethyl-2-oxo-4-propyl-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164272598
• PubChem CID: 16406932

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.873284
• LogD (pH = 7.4): 1.1288729
• Log P: 4.0699024
• 摩尔折射率: 129.715 cm^3
• 极化性: 50.434834 Å^3
• 极化表面积: 111.16 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