pentyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H,3aH,4H,8bH-indeno[1,2-b]pyrrole-3-carboxylate

• ChemBase编号: 183470
• 分子式: C18H21NO5
• 平均质量: 331.36304
• 单一同位素质量: 331.14197278
• SMILES: [C@]12([C@@](NC(=C1C(=O)OCCCCC)C)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: CCCCCOC(=O)C1=C(C)N[C@@]2([C@@]1(O)C(=O)c1c2cccc1)O
• InChI: InChI=1S/C18H21NO5/c1-3-4-7-10-24-16(21)14-11(2)19-18(23)13-9-6-5-8-12(13)15(20)17(14,18)22/h5-6,8-9,19,22-23H,3-4,7,10H2,1-2H3/t17-,18+/m0/s1
• InChIKey: DBGFCVJADMMQPW-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: pentyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H,3aH,4H,8bH-indeno[1,2-b]pyrrole-3-carboxylate
• IUPAC传统名: pentyl (3aR,8bR)-3a,8b-dihydroxy-2-methyl-4-oxo-1H-indeno[1,2-b]pyrrole-3-carboxylate

登记号

• PubChem SID: 164239380
• PubChem CID: 16395715

理论计算性质

• Acid pKa: 10.472339
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0426655
• LogD (pH = 7.4): 2.0423028
• Log P: 2.04267
• 摩尔折射率: 88.2306 cm^3
• 极化性: 33.948257 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds