N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase ID: 719195
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: [C@H]1([C@@H](C2CC2)CN(C1)CCO)NC(=O)c1nccnc1
• Canonical SMILES: OCCN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1nccnc1
• InChI: InChI=1S/C14H20N4O2/c19-6-5-18-8-11(10-1-2-10)13(9-18)17-14(20)12-7-15-3-4-16-12/h3-4,7,10-11,13,19H,1-2,5-6,8-9H2,(H,17,20)/t11-,13+/m1/s1
• InChIKey: XQIXTDIUHROOLH-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2-hydroxyethyl)pyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2-hydroxyethyl)-3-pyrrolidinyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6085615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.6183226
• LogD (pH = 7.4): -1.8441902
• Log P: -0.97800255
• Molar Refractivity: 73.9891 cm^3
• Polarizability: 28.668419 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.03
• LOG S: -2.5
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5