(2S)-4-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 194705
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C)CCC3
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1)C
• InChI: InChI=1S/C21H25NO6/c1-11(2)9-16(20(24)25)22-18(23)10-27-17-8-7-14-13-5-4-6-15(13)21(26)28-19(14)12(17)3/h7-8,11,16H,4-6,9-10H2,1-3H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: USIWAVHDEVCCJS-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2S)-4-methyl-2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164250615
• PubChem CID: 1748413

理论计算性质

• Acid pKa: 3.539722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.057017
• LogD (pH = 7.4): -0.35266656
• Log P: 3.010472
• 摩尔折射率: 101.5465 cm^3
• 极化性: 39.444477 Å^3
• 极化表面积: 101.93 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