(2S)-3-methyl-2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)butanoic acid

• ChemBase编号: 217842
• 分子式: C25H31NO6
• 平均质量: 441.51674
• 单一同位素质量: 441.21513772
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C25H31NO6/c1-14(2)22(23(28)29)26-21(27)12-18-15(3)17-11-16-7-10-25(8-5-4-6-9-25)32-19(16)13-20(17)31-24(18)30/h11,13-14,22H,4-10,12H2,1-3H3,(H,26,27)(H,28,29)/t22-/m0/s1
• InChIKey: XXDQWHTWMFHMTN-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(2-{6'-methyl-8'-oxo-4',8'-dihydro-3'H-spiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(2-{6'-methyl-8'-oxo-3',4'-dihydrospiro[cyclohexane-1,2'-pyrano[3,2-g]chromene]-7'-yl}acetamido)butanoic acid

登记号

• PubChem SID: 164273752
• PubChem CID: 16407833

理论计算性质

• Acid pKa: 3.4508445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9645504
• LogD (pH = 7.4): 0.6139402
• Log P: 4.0034328
• 摩尔折射率: 118.0247 cm^3
• 极化性: 46.0592 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 5
• 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