(2S,4R)-4-(dimethylamino)-1-[(5-ethylpyridin-2-yl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 624697
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1C[C@@H](C[C@H]1C(=O)O)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-4-11-5-6-12(16-8-11)9-18-10-13(17(2)3)7-14(18)15(19)20/h5-6,8,13-14H,4,7,9-10H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: LUAPZORPBNTKBY-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9136038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4010077
• LogD (pH = 7.4): -1.340335
• Log P: -1.3400106
• 摩尔折射率: 77.9794 cm^3
• 极化性: 30.599401 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 5