(2S,3R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase编号: 221225
• 分子式: C21H27NO7
• 平均质量: 405.44158
• 单一同位素质量: 405.17875221
• SMILES: c12oc(=O)c(c(c1ccc(c2OC)OC)C)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2OC)OC)C
• InChI: InChI=1S/C21H27NO7/c1-6-11(2)17(20(24)25)22-16(23)10-8-14-12(3)13-7-9-15(27-4)19(28-5)18(13)29-21(14)26/h7,9,11,17H,6,8,10H2,1-5H3,(H,22,23)(H,24,25)/t11-,17+/m1/s1
• InChIKey: IFCSTIWTUVNXRA-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid
• IUPAC传统名: (2S,3R)-2-[3-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-methylpentanoic acid

登记号

• PubChem SID: 164277135
• PubChem CID: 42507371

理论计算性质

• Acid pKa: 3.6283545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6593506
• LogD (pH = 7.4): -0.80555075
• Log P: 2.5274026
• 摩尔折射率: 104.8755 cm^3
• 极化性: 40.948677 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 9
• 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