(9aS)-9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 180578
• 分子式: C22H25N3O
• 平均质量: 347.4534
• 单一同位素质量: 347.19976244
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CN2[C@@](N1)(/C=C/c1ccc(cc1)N(C)C)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C22H25N3O/c1-21(2)18-7-5-6-8-19(18)25-15-20(26)23-22(21,25)14-13-16-9-11-17(12-10-16)24(3)4/h5-14H,15H2,1-4H3,(H,23,26)/b14-13+/t22-/m0/s1
• InChIKey: GUSYCRWSCFVBNL-TWLJRWAQSA-N

名称和登记号

名称

• IUPAC标准名: (9aS)-9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC传统名: (9aS)-9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

登记号

• PubChem SID: 164236488
• PubChem CID: 927428

理论计算性质

• Acid pKa: 11.254311
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.509558
• LogD (pH = 7.4): 4.5887966
• Log P: 4.5899615
• 摩尔折射率: 107.7054 cm^3
• 极化性: 40.21305 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3
• 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