2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 366406
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: [C@]1([C@@H](CN(C1)Cc1c(C#N)cccc1)C)(C1CCC1)O
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H22N2O/c1-13-10-19(12-17(13,20)16-7-4-8-16)11-15-6-3-2-5-14(15)9-18/h2-3,5-6,13,16,20H,4,7-8,10-12H2,1H3/t13-,17+/m1/s1
• InChIKey: HBAIMSDIIYZQEN-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[(3R,4R)-3-cyclobutyl-3-hydroxy-4-methylpyrrolidin-1-yl]methyl}benzonitrile
• 别名: 2-{[(3R*,4R*)-3-cyclobutyl-3-hydroxy-4-methyl-1-pyrrolidinyl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.953641
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16687743
• LogD (pH = 7.4): 1.5936458
• Log P: 2.6570768
• 摩尔折射率: 80.0302 cm^3
• 极化性: 31.267075 Å^3
• 极化表面积: 47.26 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.31
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 3