(2E)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 202905
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: N1(C(=O)/C=C/c2cc(c(cc2)OC)OC)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(/C=C/C(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)ccc1OC
• InChI: InChI=1S/C20H27NO4/c1-24-17-8-6-15(13-18(17)25-2)7-9-19(22)21-12-11-20(23)10-4-3-5-16(20)14-21/h6-9,13,16,23H,3-5,10-12,14H2,1-2H3/b9-7+/t16-,20-/m0/s1
• InChIKey: LFYOCZKXTODFDI-HGIXYHNESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164258815
• PubChem CID: 7965991

理论计算性质

• Acid pKa: 14.470194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0422516
• LogD (pH = 7.4): 2.0424752
• Log P: 2.0424783
• 摩尔折射率: 97.7036 cm^3
• 极化性: 37.666306 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 4
• 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