(4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-(2-hydroxyethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 465944
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: [C@@]12([C@H](N(CCC2)CCO)CCN(c2nc(N(C)C)ccn2)C1)C(=O)O
• Canonical SMILES: OCCN1CCC[C@]2([C@H]1CCN(C2)c1nccc(n1)N(C)C)C(=O)O
• InChI: InChI=1S/C17H27N5O3/c1-20(2)14-4-7-18-16(19-14)22-9-5-13-17(12-22,15(24)25)6-3-8-21(13)10-11-23/h4,7,13,23H,3,5-6,8-12H2,1-2H3,(H,24,25)/t13-,17+/m1/s1
• InChIKey: ZDBXGTUFPMQSQU-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-(2-hydroxyethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[4-(dimethylamino)pyrimidin-2-yl]-1-(2-hydroxyethyl)-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[4-(dimethylamino)-2-pyrimidinyl]-1-(2-hydroxyethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1766524
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.799474
• LogD (pH = 7.4): -1.7951417
• Log P: -1.7420961
• Molar Refractivity: 96.9283 cm^3
• Polarizability: 36.005756 Å^3
• Polar Surface Area: 93.03 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: 2.46
• LOG S: -5.92
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 5