(2E)-1-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 198669
• 分子式: C29H37NO7
• 平均质量: 511.60658
• 单一同位素质量: 511.25700253
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C29H37NO7/c1-33-20-10-11-21(23(18-20)34-2)27-22-8-6-7-13-29(22,32)14-15-30(27)26(31)12-9-19-16-24(35-3)28(37-5)25(17-19)36-4/h9-12,16-18,22,27,32H,6-8,13-15H2,1-5H3/b12-9+/t22-,27-,29-/m0/s1
• InChIKey: PMFNNFMCELNYRP-IXXIRNOKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164254579
• PubChem CID: 16399225

理论计算性质

• Acid pKa: 14.449587
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.353526
• LogD (pH = 7.4): 3.3537023
• Log P: 3.3537047
• 摩尔折射率: 141.376 cm^3
• 极化性: 54.82359 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 8
• 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