(2S,4R)-4-(dimethylamino)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 429819
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cnc(nc1)c1ncccc1
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cnc(nc1)c1ccccn1)N(C)C
• InChI: InChI=1S/C17H21N5O2/c1-21(2)13-7-15(17(23)24)22(11-13)10-12-8-19-16(20-9-12)14-5-3-4-6-18-14/h3-6,8-9,13,15H,7,10-11H2,1-2H3,(H,23,24)/t13-,15+/m1/s1
• InChIKey: CECZTLAZVKFZDX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-(dimethylamino)-1-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-L-proline

理论计算性质

JChem

• Acid pKa: 0.97101796
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0029156
• LogD (pH = 7.4): -1.7912744
• Log P: -1.7954632
• 摩尔折射率: 100.5628 cm^3
• 极化性: 35.491367 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.85
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 5