5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile

• ChemBase编号: 686235
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: N1(C(=O)c2cnc(C#N)cc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@H]([C@](C1)(O)C1CC1)C
• InChI: InChI=1S/C15H17N3O2/c1-10-8-18(9-15(10,20)12-3-4-12)14(19)11-2-5-13(6-16)17-7-11/h2,5,7,10,12,20H,3-4,8-9H2,1H3/t10-,15+/m1/s1
• InChIKey: RTIBCSSHEYNOQZ-BMIGLBTASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• IUPAC传统名: 5-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidine-1-carbonyl]pyridine-2-carbonitrile
• 别名: 5-{[(3R*,4R*)-3-cyclopropyl-3-hydroxy-4-methyl-1-pyrrolidinyl]carbonyl}-2-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.933806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73728126
• LogD (pH = 7.4): 0.7372816
• Log P: 0.73728174
• 摩尔折射率: 73.2294 cm^3
• 极化性: 28.01952 Å^3
• 极化表面积: 77.22 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: -0.46
• LOG S: -2.36
• 极化表面积: 77.22 Å^2
• 可自由旋转的化学键: 2