N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 563062
• Molecular Formular: C28H35N3O5
• Molecular Mass: 493.5946
• Monoisotopic Mass: 493.25767124
• SMILES: c1(C(=O)N2[C@H](CO)CCC2)c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)c1cn(Cc2ccccc2OC)cc(c1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C28H35N3O5/c1-36-25-12-6-5-10-21(25)16-30-17-23(27(34)29-14-13-20-8-3-2-4-9-20)26(33)24(18-30)28(35)31-15-7-11-22(31)19-32/h5-6,8,10,12,17-18,22,32H,2-4,7,9,11,13-16,19H2,1H3,(H,29,34)/t22-/m0/s1
• InChIKey: SLRSMSXPODGSFZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-5-{[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]carbonyl}-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861701
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3060112
• LogD (pH = 7.4): 2.306012
• Log P: 2.306012
• Molar Refractivity: 139.2465 cm^3
• Polarizability: 52.864063 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -6.05
• Polar Surface Area: 100.87 Å^2
• Rotatable Bonds: 8