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

• ChemBase编号: 202038
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)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(c2C)OC)C
• InChI: InChI=1S/C21H27NO6/c1-6-11(2)18(20(24)25)22-17(23)10-8-15-12(3)14-7-9-16(27-5)13(4)19(14)28-21(15)26/h7,9,11,18H,6,8,10H2,1-5H3,(H,22,23)(H,24,25)/t11-,18+/m1/s1
• InChIKey: IBCZDZZYWPWXAW-ZMZPIMSZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257948
• PubChem CID: 1762894

理论计算性质

• Acid pKa: 3.6732101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.37376
• LogD (pH = 7.4): -0.11759272
• Log P: 3.1984954
• 摩尔折射率: 103.4535 cm^3
• 极化性: 40.162132 Å^3
• 极化表面积: 101.93 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