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

• ChemBase编号: 394910
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(c2c(c(ncc2)OC)C#N)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: N#Cc1c(OC)nccc1N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C16H21N3O2/c1-11-9-19(10-16(11,20)12-4-3-5-12)14-6-7-18-15(21-2)13(14)8-17/h6-7,11-12,20H,3-5,9-10H2,1-2H3/t11-,16+/m1/s1
• InChIKey: XUAWWPLJVGPKOT-BZNIZROVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.93952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0408971
• LogD (pH = 7.4): 2.042813
• Log P: 2.0428379
• 摩尔折射率: 80.5359 cm^3
• 极化性: 30.667448 Å^3
• 极化表面积: 69.38 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.71
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 3