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

• ChemBase编号: 184085
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)/C=C/[C@]12NC(=O)CN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C22H24N2O3/c1-21(2)16-7-5-6-8-17(16)24-14-20(25)23-22(21,24)12-11-15-9-10-18(26-3)19(13-15)27-4/h5-13H,14H2,1-4H3,(H,23,25)/b12-11+/t22-/m0/s1
• InChIKey: UCNJLHOIWUZLRK-LEQVUBRHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239995
• PubChem CID: 1252303

理论计算性质

• LogD (pH = 7.4): 4.166423
• Log P: 4.166575
• 摩尔折射率: 106.2032 cm^3
• 极化性: 40.408184 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.803395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.166573

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds