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

• ChemBase ID: 426310
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: N1(C[C@@H]([C@@H](NC(=O)c2nccnc2)C1)C1CC1)C/C(=C/C)/C
• Canonical SMILES: C/C=C(/CN1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1nccnc1)\C
• InChI: InChI=1S/C17H24N4O/c1-3-12(2)9-21-10-14(13-4-5-13)16(11-21)20-17(22)15-8-18-6-7-19-15/h3,6-8,13-14,16H,4-5,9-11H2,1-2H3,(H,20,22)/b12-3+/t14-,16+/m1/s1
• InChIKey: INTMZAJPELLTGI-OASCNCMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidin-3-yl]pyrazine-2-carboxamide
• Synonyms: N-{(3R*,4S*)-4-cyclopropyl-1-[(2E)-2-methyl-2-buten-1-yl]-3-pyrrolidinyl}-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8074201
• LogD (pH = 7.4): -0.057314377
• Log P: 1.0733455
• Molar Refractivity: 86.815 cm^3
• Polarizability: 33.301636 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -3.15
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5