(2S,3S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 189222
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc3)CCCC2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C21H25NO6/c1-3-12(2)19(20(24)25)22-18(23)11-27-13-8-9-15-14-6-4-5-7-16(14)21(26)28-17(15)10-13/h8-10,12,19H,3-7,11H2,1-2H3,(H,22,23)(H,24,25)/t12-,19-/m0/s1
• InChIKey: RIVJPCNBZYSPSH-BUXKBTBVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164245132
• PubChem CID: 1789549

理论计算性质

• Acid pKa: 3.4145288
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9458988
• LogD (pH = 7.4): -0.37962565
• Log P: 3.019573
• 摩尔折射率: 101.0293 cm^3
• 极化性: 39.516773 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