(3S,4S)-4-cyclopropyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase ID: 649523
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ncc(nc1)C)C(=O)O
• Canonical SMILES: Cc1ncc(nc1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H19N3O2/c1-9-4-16-11(5-15-9)6-17-7-12(10-2-3-10)13(8-17)14(18)19/h4-5,10,12-13H,2-3,6-8H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: DCFLPOSUKPVCIA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[(5-methylpyrazin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(5-methyl-2-pyrazinyl)methyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8580618
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.618564
• LogD (pH = 7.4): -2.6687083
• Log P: -2.6195238
• Molar Refractivity: 69.8021 cm^3
• Polarizability: 27.468464 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.23
• LOG S: -3.37
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4