6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 642906
• 分子式: C14H17N3O
• 平均质量: 243.30428
• 单一同位素质量: 243.13716218
• SMILES: N1(C[C@]([C@@H](C1)C)(C1CC1)O)c1ncc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(nc1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H17N3O/c1-10-8-17(9-14(10,18)12-3-4-12)13-5-2-11(6-15)7-16-13/h2,5,7,10,12,18H,3-4,8-9H2,1H3/t10-,14+/m1/s1
• InChIKey: JVXRRTKBJUJIKY-YGRLFVJLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.936835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7555075
• LogD (pH = 7.4): 1.7559348
• Log P: 1.7559403
• 摩尔折射率: 69.4717 cm^3
• 极化性: 26.29605 Å^3
• 极化表面积: 60.15 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: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.41
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2