N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase ID: 742978
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)O)C1)C1CCCCCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCCCCC1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C19H29N5O3/c1-2-20-19(27)16-9-13(12-24(16)14-7-5-3-4-6-8-14)23-18(26)15-10-22-17(25)11-21-15/h10-11,13-14,16H,2-9,12H2,1H3,(H,20,27)(H,22,25)(H,23,26)/t13-,16-/m0/s1
• InChIKey: QZOKXKLKKNAVAD-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-1-cycloheptyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• Synonyms: N-{(3S,5S)-1-cycloheptyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-5-hydroxypyrazine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.715722
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.4234221
• LogD (pH = 7.4): 0.32746685
• Log P: 0.8527504
• Molar Refractivity: 101.14 cm^3
• Polarizability: 39.08873 Å^3
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.78
• LOG S: -2.6
• Polar Surface Area: 107.45 Å^2
• Rotatable Bonds: 5