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

• ChemBase编号: 201719
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1)OC)CCCC2)O
• InChI: InChI=1S/C22H34N2O3/c1-3-4-14-23-20(25)16-24-15-13-22(26)12-6-5-7-19(22)21(24)17-8-10-18(27-2)11-9-17/h8-11,19,21,26H,3-7,12-16H2,1-2H3,(H,23,25)/t19-,21-,22-/m0/s1
• InChIKey: JKCZDUATSDBUGQ-BVSLBCMMSA-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-butylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-butylacetamide

登记号

• PubChem SID: 164257629
• PubChem CID: 11875445

理论计算性质

• Acid pKa: 14.41693
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5128717
• LogD (pH = 7.4): 2.1932645
• Log P: 2.6166792
• 摩尔折射率: 107.5129 cm^3
• 极化性: 42.361736 Å^3
• 极化表面积: 61.8 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

• 分类: Derivatives & analogs of Natural Compounds