(4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(2-ethoxyethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 395898
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: [C@@]12([C@H](N(CCC2)CCOCC)CCN(c2nc(ccn2)N)C1)C(=O)O
• Canonical SMILES: CCOCCN1CCC[C@]2([C@H]1CCN(C2)c1nccc(n1)N)C(=O)O
• InChI: InChI=1S/C17H27N5O3/c1-2-25-11-10-21-8-3-6-17(15(23)24)12-22(9-5-13(17)21)16-19-7-4-14(18)20-16/h4,7,13H,2-3,5-6,8-12H2,1H3,(H,23,24)(H2,18,19,20)/t13-,17+/m1/s1
• InChIKey: AQUPRYYXHUMUQD-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(2-ethoxyethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(4-aminopyrimidin-2-yl)-1-(2-ethoxyethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(4-amino-2-pyrimidinyl)-1-(2-ethoxyethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5102556
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.7893476
• LogD (pH = 7.4): -1.6327325
• Log P: -1.6175842
• Molar Refractivity: 96.6999 cm^3
• Polarizability: 36.07666 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.18
• LOG S: -5.68
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6