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

• ChemBase编号: 219923
• 分子式: C27H34N2O7
• 平均质量: 498.56806
• 单一同位素质量: 498.23660144
• SMILES: c1(c(c2c(oc1=O)cc1OC3(CCc1c2)CCCCC3)C)CC(=O)NC(C(=O)NCC(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)NCC(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2
• InChI: InChI=1S/C27H34N2O7/c1-3-7-20(25(33)28-15-24(31)32)29-23(30)13-19-16(2)18-12-17-8-11-27(9-5-4-6-10-27)36-21(17)14-22(18)35-26(19)34/h12,14,20H,3-11,13,15H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)
• InChIKey: WJTSOUYLZPBWJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275833
• PubChem CID: 17571792

理论计算性质

• Acid pKa: 3.8584073
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.331937
• LogD (pH = 7.4): -0.256843
• Log P: 2.9777455
• 摩尔折射率: 130.9576 cm^3
• 极化性: 50.987724 Å^3
• 极化表面积: 131.03 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