6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyrazine-2-carboxamide

• ChemBase ID: 761010
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1(c2nc(C(=O)N)cnc2)C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C1CC1
• Canonical SMILES: O=C(C1CCOCC1)N[C@H]1CN(C[C@@H]1C1CC1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C18H25N5O3/c19-17(24)14-7-20-8-16(21-14)23-9-13(11-1-2-11)15(10-23)22-18(25)12-3-5-26-6-4-12/h7-8,11-13,15H,1-6,9-10H2,(H2,19,24)(H,22,25)/t13-,15+/m1/s1
• InChIKey: VJIKRGDEIMBVLX-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-[(3S,4R)-3-cyclopropyl-4-(oxane-4-amido)pyrrolidin-1-yl]pyrazine-2-carboxamide
• Synonyms: 6-{(3S*,4R*)-3-cyclopropyl-4-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]-1-pyrrolidinyl}-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.18831
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.38485238
• LogD (pH = 7.4): -0.38485056
• Log P: -0.38485116
• Molar Refractivity: 95.6674 cm^3
• Polarizability: 36.24778 Å^3
• Polar Surface Area: 110.44 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: 0.96
• LOG S: -2.64
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 5