2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile

• ChemBase编号: 656160
• 分子式: C14H19N3O
• 平均质量: 245.32016
• 单一同位素质量: 245.15281224
• SMILES: N1(c2c(C#N)ccc(n2)C)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: N#Cc1ccc(nc1N1C[C@](C(C1)(C)C)(C)O)C
• InChI: InChI=1S/C14H19N3O/c1-10-5-6-11(7-15)12(16-10)17-8-13(2,3)14(4,18)9-17/h5-6,18H,8-9H2,1-4H3/t14-/m0/s1
• InChIKey: VUQSTNDSEIMQMX-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-6-methylpyridine-3-carbonitrile
• 别名: 2-[(3R)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinyl]-6-methylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.160394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9513872
• LogD (pH = 7.4): 1.9558357
• Log P: 1.9558928
• 摩尔折射率: 71.2127 cm^3
• 极化性: 26.947784 Å^3
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -2.77
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 1