3-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 652636
• 分子式: C15H20N2O
• 平均质量: 244.3321
• 单一同位素质量: 244.15756327
• SMILES: N1(CC([C@](C1)(O)C)(C)C)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H20N2O/c1-14(2)10-17(11-15(14,3)18)9-13-6-4-5-12(7-13)8-16/h4-7,18H,9-11H2,1-3H3/t15-/m0/s1
• InChIKey: BKGJRPQIPVWRNQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methyl}benzonitrile
• 别名: 3-{[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.177215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6793154
• LogD (pH = 7.4): 1.0498507
• Log P: 2.2810905
• 摩尔折射率: 72.5787 cm^3
• 极化性: 28.311872 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: 1.81
• LOG S: -1.79
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 2