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

• ChemBase编号: 180836
• 分子式: C18H18N2OS
• 平均质量: 310.41332
• 单一同位素质量: 310.11398421
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1sccc1
• Canonical SMILES: O=C1CN2[C@@](N1)(/C=C/c1cccs1)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C18H18N2OS/c1-17(2)14-7-3-4-8-15(14)20-12-16(21)19-18(17,20)10-9-13-6-5-11-22-13/h3-11H,12H2,1-2H3,(H,19,21)/b10-9+/t18-/m0/s1
• InChIKey: UPHBKKIPTKMFFS-BBVFFXRHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236746
• PubChem CID: 927525

理论计算性质

• Acid pKa: 10.986772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.394798
• LogD (pH = 7.4): 4.394699
• Log P: 4.3947988
• 摩尔折射率: 90.1667 cm^3
• 极化性: 34.023125 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