6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-2-carbonitrile

• ChemBase编号: 463819
• 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)c1nc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(n1)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C14H17N3O/c1-10-8-17(9-14(10,18)11-5-6-11)13-4-2-3-12(7-15)16-13/h2-4,10-11,18H,5-6,8-9H2,1H3/t10-,14+/m1/s1
• InChIKey: AHTSQRASCHBGHP-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-2-carbonitrile
• IUPAC传统名: 6-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]pyridine-2-carbonitrile
• 别名: 6-[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.936834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.141505
• LogD (pH = 7.4): 2.141787
• Log P: 2.1417906
• 摩尔折射率: 69.0997 cm^3
• 极化性: 26.302013 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: 0.96
• LOG S: -2.06
• 极化表面积: 60.15 Å^2
• 可自由旋转的化学键: 2