(2R)-1-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 201451
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1[C@@H](C(=O)O)CCC1)CCC3
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H21NO6/c1-11-16(26-10-17(22)21-9-3-6-15(21)19(23)24)8-7-13-12-4-2-5-14(12)20(25)27-18(11)13/h7-8,15H,2-6,9-10H2,1H3,(H,23,24)/t15-/m1/s1
• InChIKey: WJGYFJYLRQXZCJ-OAHLLOKOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257361
• PubChem CID: 6569799

理论计算性质

• Acid pKa: 3.3460257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11006428
• LogD (pH = 7.4): -1.3869103
• Log P: 2.0290275
• 摩尔折射率: 95.562 cm^3
• 极化性: 36.898594 Å^3
• 极化表面积: 93.14 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