1-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-phenylethan-1-one

• ChemBase编号: 198675
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C25H31NO4/c1-29-21-12-11-19(17-22(21)30-2)24-20-10-6-7-13-25(20,28)14-15-26(24)23(27)16-18-8-4-3-5-9-18/h3-5,8-9,11-12,17,20,24,28H,6-7,10,13-16H2,1-2H3/t20-,24-,25-/m0/s1
• InChIKey: PMVHIOWBLFDRLG-OPXMRZJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254585
• PubChem CID: 7086238

理论计算性质

• Acid pKa: 14.449753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3016262
• LogD (pH = 7.4): 3.3016262
• Log P: 3.3016262
• 摩尔折射率: 116.2921 cm^3
• 极化性: 45.58026 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds