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

• ChemBase编号: 366098
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1ccc(C#N)cc1
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)Cc1ccc(cc1)C#N)C(=O)O)C
• InChI: InChI=1S/C15H19N3O2/c1-17(2)13-7-14(15(19)20)18(10-13)9-12-5-3-11(8-16)4-6-12/h3-6,13-14H,7,9-10H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: NSGQYJNJOAXPHQ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(4-cyanophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-[(4-cyanophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-1-(4-cyanobenzyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.0886754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.612754
• LogD (pH = 7.4): -1.3102922
• Log P: -1.310629
• 摩尔折射率: 76.7379 cm^3
• 极化性: 29.72209 Å^3
• 极化表面积: 67.57 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: 1.2
• LOG S: -4.55
• 极化表面积: 67.57 Å^2
• 可自由旋转的化学键: 4