(9aS)-9,9-dimethyl-9a-[(E)-2-phenylethenyl]-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase编号: 180706
• 分子式: C20H20N2O
• 平均质量: 304.3856
• 单一同位素质量: 304.15756327
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1ccccc1
• Canonical SMILES: O=C1CN2[C@@](N1)(/C=C/c1ccccc1)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C20H20N2O/c1-19(2)16-10-6-7-11-17(16)22-14-18(23)21-20(19,22)13-12-15-8-4-3-5-9-15/h3-13H,14H2,1-2H3,(H,21,23)/b13-12+/t20-/m0/s1
• InChIKey: POOSGWSOLUTHOS-SJFMBGHLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236616
• PubChem CID: 1747552

理论计算性质

• Acid pKa: 11.175733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.481917
• LogD (pH = 7.4): 4.481853
• Log P: 4.4819174
• 摩尔折射率: 93.2768 cm^3
• 极化性: 35.39825 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 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