2-{[(3R,4S)-4-cyclopropyl-1-(2-hydroxyacetyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile

• ChemBase编号: 572845
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1(C[C@@H]([C@@H](Nc2c(C#N)cccn2)C1)C1CC1)C(=O)CO
• Canonical SMILES: OCC(=O)N1C[C@@H]([C@H](C1)C1CC1)Nc1ncccc1C#N
• InChI: InChI=1S/C15H18N4O2/c16-6-11-2-1-5-17-15(11)18-13-8-19(14(21)9-20)7-12(13)10-3-4-10/h1-2,5,10,12-13,20H,3-4,7-9H2,(H,17,18)/t12-,13+/m1/s1
• InChIKey: QWNCAXGVQMKORS-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4S)-4-cyclopropyl-1-(2-hydroxyacetyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• IUPAC传统名: 2-{[(3R,4S)-4-cyclopropyl-1-(2-hydroxyacetyl)pyrrolidin-3-yl]amino}pyridine-3-carbonitrile
• 别名: 2-{[(3R*,4S*)-4-cyclopropyl-1-glycoloyl-3-pyrrolidinyl]amino}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19869243
• LogD (pH = 7.4): -0.19743301
• Log P: -0.19741666
• 摩尔折射率: 78.4529 cm^3
• 极化性: 29.380226 Å^3
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.63203

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.58
• LOG S: -2.05
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 4