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

• ChemBase编号: 181475
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: O=C1CN2[C@@](N1)(/C=C/C=C/c1ccc(cc1)N(C)C)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C24H27N3O/c1-23(2)20-10-5-6-11-21(20)27-17-22(28)25-24(23,27)16-8-7-9-18-12-14-19(15-13-18)26(3)4/h5-16H,17H2,1-4H3,(H,25,28)/b9-7+,16-8+/t24-/m0/s1
• InChIKey: XLCYSDCFEUFEDG-APMOGDPXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237385
• PubChem CID: 1761597

理论计算性质

• Acid pKa: 11.135755
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.034955
• LogD (pH = 7.4): 5.1159678
• Log P: 5.117177
• 摩尔折射率: 118.024 cm^3
• 极化性: 43.667233 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds