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

• ChemBase ID: 861921
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: [C@@]12([C@H](N(CCC2)CCO)CCN(C1)c1ncccn1)C(=O)O
• Canonical SMILES: OCCN1CCC[C@]2([C@H]1CCN(C2)c1ncccn1)C(=O)O
• InChI: InChI=1S/C15H22N4O3/c20-10-9-18-7-1-4-15(13(21)22)11-19(8-3-12(15)18)14-16-5-2-6-17-14/h2,5-6,12,20H,1,3-4,7-11H2,(H,21,22)/t12-,15+/m1/s1
• InChIKey: CXASDDWRKIEPQX-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5484955
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.4270084
• LogD (pH = 7.4): -2.4272873
• Log P: -2.424189
• Molar Refractivity: 82.1862 cm^3
• Polarizability: 31.189487 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.55
• LOG S: -4.83
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 4