ethyl (4aS,8aR)-6-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 716074
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1C[C@]2(C(=O)OCC)[C@H](NCCC2)CC1
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C19H27N5O3/c1-3-27-18(26)19-6-4-7-20-15(19)5-8-23(12-19)11-14-10-17(25)24-16(21-14)9-13(2)22-24/h9-10,15,20-21H,3-8,11-12H2,1-2H3/t15-,19+/m1/s1
• InChIKey: DKTJFQRONVDTPJ-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.6873045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5867338
• LogD (pH = 7.4): -1.7524705
• Log P: 0.17274877
• Molar Refractivity: 103.528 cm^3
• Polarizability: 39.130707 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.44
• LOG S: -2.15
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 5