2-[(3R)-3-hydroxy-3-phenylpropyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 442452
• 分子式: C18H17NO2
• 平均质量: 279.33308
• 单一同位素质量: 279.12592879
• SMILES: c1(=O)n(ccc2c1cccc2)CC[C@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1ccccc1)CCn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C18H17NO2/c20-17(15-7-2-1-3-8-15)11-13-19-12-10-14-6-4-5-9-16(14)18(19)21/h1-10,12,17,20H,11,13H2/t17-/m1/s1
• InChIKey: UCICEPYUNGBGHG-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxy-3-phenylpropyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(3R)-3-hydroxy-3-phenylpropyl]isoquinolin-1-one
• 别名: 2-[(3R)-3-hydroxy-3-phenylpropyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 14.441929
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7020037
• LogD (pH = 7.4): 2.7020037
• Log P: 2.7020037
• 摩尔折射率: 83.773 cm^3
• 极化性: 31.685806 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.7
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 4