5-chloro-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 575756
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCCC2)C2CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C18H24ClN3O2/c19-15-7-12(8-20-18(15)24)17(23)21-16-10-22(13-3-1-2-4-13)9-14(16)11-5-6-11/h7-8,11,13-14,16H,1-6,9-10H2,(H,20,24)(H,21,23)/t14-,16+/m1/s1
• InChIKey: LNDXKTQWYVCIQS-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-chloro-N-[(3R,4S)-1-cyclopentyl-4-cyclopropylpyrrolidin-3-yl]-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: 5-chloro-N-[(3R*,4S*)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-6-oxo-1,6-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.127588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8241665
• LogD (pH = 7.4): -0.6833066
• Log P: 0.8289147
• Molar Refractivity: 94.3174 cm^3
• Polarizability: 36.293846 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.6
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4