3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}benzonitrile

• ChemBase编号: 860612
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: N1(C[C@H]2[C@](CC1)(O)CCCC2)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1CC[C@@]2([C@H](C1)CCCC2)O
• InChI: InChI=1S/C17H22N2O/c18-11-14-4-3-5-15(10-14)12-19-9-8-17(20)7-2-1-6-16(17)13-19/h3-5,10,16,20H,1-2,6-9,12-13H2/t16-,17-/m0/s1
• InChIKey: FCNANJVGYKBAPO-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]methyl}benzonitrile
• 别名: 3-{[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.471878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6683525
• LogD (pH = 7.4): 1.0390546
• Log P: 2.3520637
• 摩尔折射率: 80.424 cm^3
• 极化性: 31.266745 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -2.04
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 2