5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 335904
• Molecular Formular: C29H39N3O4
• Molecular Mass: 493.63766
• Monoisotopic Mass: 493.29405674
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N1C[C@H]2[C@H](CC1)CCCC2
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)N2CC[C@H]3[C@H](C2)CCCC3)c(=O)c(c1)C(=O)NCCC(C)C
• InChI: InChI=1S/C29H39N3O4/c1-20(2)12-14-30-28(34)24-18-31(16-23-10-6-7-11-26(23)36-3)19-25(27(24)33)29(35)32-15-13-21-8-4-5-9-22(21)17-32/h6-7,10-11,18-22H,4-5,8-9,12-17H2,1-3H3,(H,30,34)/t21-,22-/m0/s1
• InChIKey: CJTJAHBQVDVRNO-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4aS,8aR)-decahydroisoquinoline-2-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-[(4aS,8aR)-octahydro-1H-isoquinoline-2-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• Synonyms: 1-(2-methoxybenzyl)-N-(3-methylbutyl)-5-[(4aS*,8aR*)-octahydro-2(1H)-isoquinolinylcarbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217313
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9939172
• LogD (pH = 7.4): 3.9939182
• Log P: 3.9939182
• Molar Refractivity: 141.4542 cm^3
• Polarizability: 54.315933 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -7.48
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6