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

• ChemBase ID: 355696
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(2-amino-2-methylpropanoyl)-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(2-methylalanyl)-4-(3-pyridinyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7954075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7946665
• LogD (pH = 7.4): -2.724936
• Log P: -2.7131436
• Molar Refractivity: 72.8628 cm^3
• Polarizability: 28.551443 Å^3
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.32
• LOG S: -0.96
• Polar Surface Area: 96.52 Å^2
• Rotatable Bonds: 3