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

• ChemBase编号: 219624
• 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)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC2(CC1)CCCCC2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C27H34N2O7/c1-15(2)24(25(32)33)29-23(31)14-28-22(30)12-19-16(3)18-11-17-7-10-27(8-5-4-6-9-27)36-20(17)13-21(18)35-26(19)34/h11,13,15,24H,4-10,12,14H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)/t24-/m0/s1
• InChIKey: SLEDEQWFYFIXRH-DEOSSOPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275534
• PubChem CID: 16409519

理论计算性质

• Acid pKa: 3.8049898
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2007731
• LogD (pH = 7.4): -0.36193728
• Log P: 2.8981497
• 摩尔折射率: 130.8282 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: 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