2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide hydrochloride

• ChemBase编号: 199828
• 分子式: C24H33ClN2O5
• 平均质量: 464.98222
• 单一同位素质量: 464.20779985
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1occc1.Cl
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccco1.Cl
• InChI: InChI=1S/C24H32N2O5.ClH/c1-29-17-8-9-19(21(14-17)30-2)23-20-7-3-4-10-24(20,28)11-12-26(23)16-22(27)25-15-18-6-5-13-31-18;/h5-6,8-9,13-14,20,23,28H,3-4,7,10-12,15-16H2,1-2H3,(H,25,27);1H/t20-,23-,24-;/m0./s1
• InChIKey: VXBAMOQVJUTRLD-XTJSEDJZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide hydrochloride
• IUPAC传统名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide hydrochloride

登记号

• PubChem SID: 164255738
• PubChem CID: 52993872

理论计算性质

• Acid pKa: 13.094784
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5733622
• LogD (pH = 7.4): 1.816453
• Log P: 1.9198287
• 摩尔折射率: 117.106 cm^3
• 极化性: 45.826054 Å^3
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds