(2S,4R)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 626876
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1ccncc1
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)O)C
• InChI: InChI=1S/C13H19N3O2/c1-15(2)11-7-12(13(17)18)16(9-11)8-10-3-5-14-6-4-10/h3-6,11-12H,7-9H2,1-2H3,(H,17,18)/t11-,12+/m1/s1
• InChIKey: WCICVLGGRRJLKF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3945404
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7127936
• LogD (pH = 7.4): -2.3842204
• Log P: -2.3841012
• 摩尔折射率: 68.8594 cm^3
• 极化性: 26.995678 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.02
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4