3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile

• ChemBase编号: 543584
• 分子式: C19H20N2O
• 平均质量: 292.3749
• 单一同位素质量: 292.15756327
• SMILES: C1(c2c(C)cccc2)(CN(Cc2cc(C#N)ccc2)CC1)O
• Canonical SMILES: N#Cc1cccc(c1)CN1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C19H20N2O/c1-15-5-2-3-8-18(15)19(22)9-10-21(14-19)13-17-7-4-6-16(11-17)12-20/h2-8,11,22H,9-10,13-14H2,1H3
• InChIKey: RDKHEWWYNWQXPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile
• 别名: 3-{[3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.679693
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.14684409
• LogD (pH = 7.4): 1.8441457
• Log P: 3.190502
• 摩尔折射率: 88.7246 cm^3
• 极化性: 34.159397 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: 2.3
• LOG S: -2.55
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 3