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

• ChemBase编号: 216379
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)N1CCC[C@H]1C(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C25H31NO7/c1-4-5-7-15-12-21(28)32-23-16-9-10-25(2,3)33-18(16)13-19(22(15)23)31-14-20(27)26-11-6-8-17(26)24(29)30/h12-13,17H,4-11,14H2,1-3H3,(H,29,30)/t17-/m0/s1
• InChIKey: CNIQBOIAFPJSOT-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272289
• PubChem CID: 16406742

理论计算性质

• Acid pKa: 2.9748764
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0114381
• LogD (pH = 7.4): 0.019357348
• Log P: 3.4968565
• 摩尔折射率: 120.5987 cm^3
• 极化性: 46.768124 Å^3
• 极化表面积: 102.37 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