methyl 4-{[(4aR,8aS)-1-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate

• ChemBase ID: 512461
• Molecular Formular: C27H31N5O3
• Molecular Mass: 473.56674
• Monoisotopic Mass: 473.24268988
• SMILES: N1(C(=O)Cc2[nH]c(nn2)c2ccccc2)[C@@H]2[C@@H](CN(CC2)Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCCN2C(=O)Cc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-35-27(34)21-11-9-19(10-12-21)17-31-15-13-23-22(18-31)8-5-14-32(23)25(33)16-24-28-26(30-29-24)20-6-3-2-4-7-20/h2-4,6-7,9-12,22-23H,5,8,13-18H2,1H3,(H,28,29,30)/t22-,23+/m1/s1
• InChIKey: FHLVYGNPPRSLGY-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(4aR,8aS)-1-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-decahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• IUPAC Traditional name: methyl 4-{[(4aR,8aS)-1-[2-(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]-octahydro-1,6-naphthyridin-6-yl]methyl}benzoate
• Synonyms: methyl 4-{[(4aR*,8aS*)-1-[(5-phenyl-4H-1,2,4-triazol-3-yl)acetyl]octahydro-1,6-naphthyridin-6(2H)-yl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.426773
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1905356
• LogD (pH = 7.4): 1.531439
• Log P: 2.4917984
• Molar Refractivity: 146.1058 cm^3
• Polarizability: 52.074776 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.37
• LOG S: -5.05
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6