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

• ChemBase编号: 181471
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C1CN2[C@@](N1)(/C=C/c1ccc(cc1)N1CCOCC1)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C24H27N3O2/c1-23(2)20-5-3-4-6-21(20)27-17-22(28)25-24(23,27)12-11-18-7-9-19(10-8-18)26-13-15-29-16-14-26/h3-12H,13-17H2,1-2H3,(H,25,28)/b12-11+/t24-/m0/s1
• InChIKey: JGLZAXBQNBTZOF-LCJITAHGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237381
• PubChem CID: 7069088

理论计算性质

• Acid pKa: 11.057418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3714366
• LogD (pH = 7.4): 4.371376
• Log P: 4.371461
• 摩尔折射率: 116.7799 cm^3
• 极化性: 43.843952 Å^3
• 极化表面积: 44.81 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