(2R)-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 333462
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(ncc(CN2[C@@H](C(=O)N)CCC2)cn1)N1CCCCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C15H23N5O/c16-14(21)13-5-4-8-20(13)11-12-9-17-15(18-10-12)19-6-2-1-3-7-19/h9-10,13H,1-8,11H2,(H2,16,21)/t13-/m1/s1
• InChIKey: LMAWYKZQKMDQNW-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-D-prolinamide

理论计算性质

JChem

• Acid pKa: 15.257378
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.280899
• LogD (pH = 7.4): 0.84271365
• Log P: 0.91712266
• 摩尔折射率: 82.9747 cm^3
• 极化性: 31.216116 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -2.84
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4