(2S,3S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid

• ChemBase编号: 194715
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C)C
• InChI: InChI=1S/C22H27NO6/c1-5-12(3)19(21(25)26)23-20(24)13(4)28-16-9-11(2)10-17-18(16)14-7-6-8-15(14)22(27)29-17/h9-10,12-13,19H,5-8H2,1-4H3,(H,23,24)(H,25,26)/t12-,13?,19-/m0/s1
• InChIKey: PVLOUJCJHGPYTH-MHCKHEEZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid
• IUPAC传统名: (2S,3S)-3-methyl-2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]pentanoic acid

登记号

• PubChem SID: 164250625
• PubChem CID: 16398379

理论计算性质

• Acid pKa: 3.388399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5585266
• LogD (pH = 7.4): 0.25137034
• Log P: 3.65719
• 摩尔折射率: 105.9634 cm^3
• 极化性: 41.277256 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