1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one

• ChemBase编号: 200099
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: [C@H]1(N(C(=O)C)CC[C@@]2([C@H]1CCCC2)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C)OC
• InChI: InChI=1S/C19H27NO4/c1-13(21)20-11-10-19(22)9-5-4-6-16(19)18(20)15-12-14(23-2)7-8-17(15)24-3/h7-8,12,16,18,22H,4-6,9-11H2,1-3H3/t16-,18-,19-/m0/s1
• InChIKey: VCBOLOIVNQPCAM-WDSOQIARSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]ethanone

登记号

• PubChem SID: 164256009
• PubChem CID: 11875283

理论计算性质

• Acid pKa: 14.449617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4672854
• LogD (pH = 7.4): 1.4672863
• Log P: 1.4672865
• 摩尔折射率: 91.5702 cm^3
• 极化性: 35.99442 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 3
• 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