(3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 355696
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: N1(C(=O)C(N)(C)C)C[C@H]([C@@H](C1)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccnc1)C(=O)C(N)(C)C
• InChI: InChI=1S/C14H19N3O3/c1-14(2,15)13(20)17-7-10(11(8-17)12(18)19)9-4-3-5-16-6-9/h3-6,10-11H,7-8,15H2,1-2H3,(H,18,19)/t10-,11+/m0/s1
• InChIKey: HBHRHRYTKXFOBC-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-(2-methylalanyl)-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7954075
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7946665
• LogD (pH = 7.4): -2.724936
• Log P: -2.7131436
• 摩尔折射率: 72.8628 cm^3
• 极化性: 28.551443 Å^3
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -0.96
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 3