2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide

• ChemBase编号: 200092
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C21H32N2O3/c1-3-13-22-19(24)15-23-14-12-21(25)11-5-4-6-18(21)20(23)16-7-9-17(26-2)10-8-16/h7-10,18,20,25H,3-6,11-15H2,1-2H3,(H,22,24)/t18-,20-,21-/m0/s1
• InChIKey: QFRAGDAHFBZBLN-JBACZVJFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-propylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-propylacetamide

登记号

• PubChem SID: 164256002
• PubChem CID: 11875282

理论计算性质

• Acid pKa: 14.413755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.068302944
• LogD (pH = 7.4): 1.7486959
• Log P: 2.1721106
• 摩尔折射率: 102.9119 cm^3
• 极化性: 40.519817 Å^3
• 极化表面积: 61.8 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

• 分类: Derivatives & analogs of Natural Compounds