(10aS)-8,10,10-trimethyl-10a-[(E)-2-phenylethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 184852
• 分子式: C22H24N2O
• 平均质量: 332.43876
• 单一同位素质量: 332.1888634
• SMILES: [C@@]12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1ccccc1
• Canonical SMILES: O=C1CCN2[C@@](N1)(/C=C/c1ccccc1)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C22H24N2O/c1-16-9-10-19-18(15-16)21(2,3)22(23-20(25)12-14-24(19)22)13-11-17-7-5-4-6-8-17/h4-11,13,15H,12,14H2,1-3H3,(H,23,25)/b13-11+/t22-/m0/s1
• InChIKey: MHKNHLTWQVRVIA-SDNYCIMKSA-N

名称和登记号

名称

• IUPAC标准名: (10aS)-8,10,10-trimethyl-10a-[(E)-2-phenylethenyl]-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: (10aS)-8,10,10-trimethyl-10a-[(E)-2-phenylethenyl]-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164240762
• PubChem CID: 928792

理论计算性质

• Acid pKa: 11.379741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.232351
• LogD (pH = 7.4): 5.2323112
• Log P: 5.232352
• 摩尔折射率: 103.0174 cm^3
• 极化性: 39.009766 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds