1-[(4aR,8aR)-4a-hydroxy-7-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase ID: 843590
• Molecular Formular: C18H24N6O2
• Molecular Mass: 356.42216
• Monoisotopic Mass: 356.19607404
• SMILES: c1(nn[nH]n1)c1ccc(CN2C[C@H]3[C@](CCN(C3)C(=O)C)(CC2)O)cc1
• Canonical SMILES: CC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1ccc(cc1)c1n[nH]nn1)O
• InChI: InChI=1S/C18H24N6O2/c1-13(25)24-9-7-18(26)6-8-23(11-16(18)12-24)10-14-2-4-15(5-3-14)17-19-21-22-20-17/h2-5,16,26H,6-12H2,1H3,(H,19,20,21,22)/t16-,18-/m1/s1
• InChIKey: XTQMULZKNHBWDN-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• Synonyms: (4aR*,8aR*)-2-acetyl-7-[4-(2H-tetrazol-5-yl)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.40038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6928263
• LogD (pH = 7.4): -1.1743757
• Log P: -1.0151421
• Molar Refractivity: 110.4555 cm^3
• Polarizability: 37.82119 Å^3
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: -3.14
• Polar Surface Area: 98.24 Å^2
• Rotatable Bonds: 3