(1S,9R)-11-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 192590
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: n12c([C@@H]3CN(C(=O)/C=C/c4cc(c(cc4)OC)O)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(cc1O)/C=C/C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H22N2O4/c1-27-19-7-5-14(10-18(19)24)6-8-20(25)22-11-15-9-16(13-22)17-3-2-4-21(26)23(17)12-15/h2-8,10,15-16,24H,9,11-13H2,1H3/b8-6+
• InChIKey: SMJCKIKJLQVRQB-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164248500
• PubChem CID: 1784322

理论计算性质

• Acid pKa: 9.827062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2278306
• LogD (pH = 7.4): 1.2266679
• Log P: 1.228284
• 摩尔折射率: 105.3545 cm^3
• 极化性: 38.820515 Å^3
• 极化表面积: 70.08 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: Rare Derivatives of Natural Compounds