(2S)-1-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 222119
• 分子式: C22H26N2O6
• 平均质量: 414.45164
• 单一同位素质量: 414.17908656
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N1[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H26N2O6/c1-12-9-18(26)29-20-13-6-7-22(2,3)30-15(13)10-16(19(12)20)28-11-17(25)24-8-4-5-14(24)21(23)27/h9-10,14H,4-8,11H2,1-3H3,(H2,23,27)/t14-/m0/s1
• InChIKey: KHUYPIZXNXLRJN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetyl]pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164278029
• PubChem CID: 39377671

理论计算性质

• Acid pKa: 14.999505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3562078
• LogD (pH = 7.4): 1.3562078
• Log P: 1.3562078
• 摩尔折射率: 108.6179 cm^3
• 极化性: 41.943665 Å^3
• 极化表面积: 108.16 Å^2
• 可自由旋转的化学键: 4
• 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