N-[(3R,4S)-1-cycloheptyl-4-cyclopropylpyrrolidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 817655
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: c1(C(=O)N[C@@H]2[C@H](CN(C2)C2CCCCCC2)C2CC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=C(c1c[nH]c(cc1=O)C)N[C@H]1CN(C[C@@H]1C1CC1)C1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-14-10-20(25)17(11-22-14)21(26)23-19-13-24(12-18(19)15-8-9-15)16-6-4-2-3-5-7-16/h10-11,15-16,18-19H,2-9,12-13H2,1H3,(H,22,25)(H,23,26)/t18-,19+/m1/s1
• InChIKey: ZGUQUDKGTBPYRT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9467537
• LogD (pH = 7.4): 0.3405097
• Log P: 2.437672
• Molar Refractivity: 104.1934 cm^3
• Polarizability: 39.952007 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.132482

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.1
• LOG S: -3.6
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4