(1R,4aS,8aS)-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase编号: 201665
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C26H35NO4/c1-18-8-10-19(11-9-18)17-27-14-13-26(28)12-6-5-7-21(26)24(27)20-15-22(29-2)25(31-4)23(16-20)30-3/h8-11,15-16,21,24,28H,5-7,12-14,17H2,1-4H3/t21-,24-,26-/m0/s1
• InChIKey: UWRQLAGOUKFNKV-CVJWPJSTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,8aS)-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC传统名: (1R,4aS,8aS)-2-[(4-methylphenyl)methyl]-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-4a-ol

登记号

• PubChem SID: 164257575
• PubChem CID: 11875439

理论计算性质

• Acid pKa: 14.451315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4857721
• LogD (pH = 7.4): 3.2445602
• Log P: 4.3206153
• 摩尔折射率: 123.416 cm^3
• 极化性: 48.342842 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

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