2-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}benzoic acid

• ChemBase编号: 743606
• 分子式: C17H23NO3
• 平均质量: 289.36942
• 单一同位素质量: 289.1677936
• SMILES: N1(Cc2c(C(=O)O)cccc2)C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: OC(=O)c1ccccc1CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H23NO3/c19-16(20)15-7-2-1-5-13(15)11-18-10-9-17(21)8-4-3-6-14(17)12-18/h1-2,5,7,14,21H,3-4,6,8-12H2,(H,19,20)/t14-,17-/m0/s1
• InChIKey: JDHQUKRXZRUVKW-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}benzoic acid
• 别名: 2-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.1938436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5785646
• LogD (pH = 7.4): -0.58026326
• Log P: -0.57744616
• 摩尔折射率: 81.9586 cm^3
• 极化性: 31.75175 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.12
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 3