(4aS,8aS)-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 567316
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: c1(N2C[C@H]3[C@@](CC2)(CCNC3)O)nc2c(c(n1)C)CCCC2
• Canonical SMILES: Cc1nc(nc2c1CCCC2)N1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C17H26N4O/c1-12-14-4-2-3-5-15(14)20-16(19-12)21-9-7-17(22)6-8-18-10-13(17)11-21/h13,18,22H,2-11H2,1H3/t13-,17-/m0/s1
• InChIKey: JPIAPMCROYKCEO-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.389521
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1719468
• LogD (pH = 7.4): -1.0821058
• Log P: 1.0537915
• Molar Refractivity: 87.6735 cm^3
• Polarizability: 33.34473 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -2.74
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 1