N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase ID: 647157
• Molecular Formular: C16H22FN5O2
• Molecular Mass: 335.3765832
• Monoisotopic Mass: 335.17575319
• SMILES: c1(c(C(=O)NC[C@H]2NC[C@H](C2)F)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1nccnc1C(=O)N1CCCCC1
• InChI: InChI=1S/C16H22FN5O2/c17-11-8-12(20-9-11)10-21-15(23)13-14(19-5-4-18-13)16(24)22-6-2-1-3-7-22/h4-5,11-12,20H,1-3,6-10H2,(H,21,23)/t11-,12-/m0/s1
• InChIKey: JXGUDWLESUPXHR-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-3-(piperidin-1-ylcarbonyl)pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.471314
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.626417
• LogD (pH = 7.4): -2.1066186
• Log P: -0.6231682
• Molar Refractivity: 85.5505 cm^3
• Polarizability: 32.512993 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.11
• LOG S: -2.01
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4