4-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 819752
• 分子式: C13H17N3O2
• 平均质量: 247.29298
• 单一同位素质量: 247.1320768
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@H]([C@@](C1)(C)O)C
• InChI: InChI=1S/C13H17N3O2/c1-9-7-16(8-13(9,2)17)11-4-5-15-12(18-3)10(11)6-14/h4-5,9,17H,7-8H2,1-3H3/t9-,13+/m1/s1
• InChIKey: XHYGMSVZLLVDJR-RNCFNFMXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.374489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1725583
• LogD (pH = 7.4): 1.1744752
• Log P: 1.1744998
• 摩尔折射率: 68.7415 cm^3
• 极化性: 25.878769 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.61
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 2