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

• ChemBase编号: 202107
• 分子式: C29H37NO6
• 平均质量: 495.60718
• 单一同位素质量: 495.26208791
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OCC)cccc1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCOc1ccccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C29H37NO6/c1-5-36-23-12-7-6-10-21(23)27-22-11-8-9-15-29(22,32)16-17-30(27)26(31)14-13-20-18-24(33-2)28(35-4)25(19-20)34-3/h6-7,10,12-14,18-19,22,27,32H,5,8-9,11,15-17H2,1-4H3/b14-13+/t22-,27-,29-/m0/s1
• InChIKey: HBFIYIAJGVUIPX-JGYAJDALSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258017
• PubChem CID: 16399995

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8680053
• LogD (pH = 7.4): 3.8681815
• Log P: 3.8681839
• 摩尔折射率: 139.6614 cm^3
• 极化性: 54.13623 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.449587

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds