2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile

• ChemBase编号: 501799
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c1(N2C[C@@]([C@@H](C2)C)(O)C)c(c(c(c(n1)C)C)C)C#N
• Canonical SMILES: N#Cc1c(nc(c(c1C)C)C)N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C15H21N3O/c1-9-7-18(8-15(9,5)19)14-13(6-16)11(3)10(2)12(4)17-14/h9,19H,7-8H2,1-5H3/t9-,15+/m1/s1
• InChIKey: PIAVRGGDCSPPAF-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
• 别名: 2-[(3R*,4R*)-3-hydroxy-3,4-dimethyl-1-pyrrolidinyl]-4,5,6-trimethylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.371774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4012845
• LogD (pH = 7.4): 2.4891376
• Log P: 2.490384
• 摩尔折射率: 76.9522 cm^3
• 极化性: 28.634014 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: 2.15
• LOG S: -3.19
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 1