1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-phenylethan-1-one

• ChemBase编号: 202371
• 分子式: C17H23NO2
• 平均质量: 273.37002
• 单一同位素质量: 273.17287898
• SMILES: N1(C(=O)Cc2ccccc2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1ccccc1
• InChI: InChI=1S/C17H23NO2/c19-16(12-14-6-2-1-3-7-14)18-11-10-17(20)9-5-4-8-15(17)13-18/h1-3,6-7,15,20H,4-5,8-13H2/t15-,17-/m0/s1
• InChIKey: LCIXGDBFDHPTAS-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-phenylethanone

登记号

• PubChem SID: 164258281
• PubChem CID: 11875621

理论计算性质

• Acid pKa: 14.470225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8327285
• LogD (pH = 7.4): 1.8327285
• Log P: 1.8327286
• 摩尔折射率: 79.0829 cm^3
• 极化性: 30.95315 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds