(4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 671085
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: [C@@]12(C(=O)O)CN(Cc3ncc[nH]3)CC[C@H]1NCCC2
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H20N4O2/c18-12(19)13-3-1-4-14-10(13)2-7-17(9-13)8-11-15-5-6-16-11/h5-6,10,14H,1-4,7-9H2,(H,15,16)(H,18,19)/t10-,13+/m1/s1
• InChIKey: NEYBTLIMXYFAGA-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(1H-imidazol-2-ylmethyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(1H-imidazol-2-ylmethyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.625579
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.754816
• LogD (pH = 7.4): -2.8789573
• Log P: -2.8380919
• Molar Refractivity: 70.3848 cm^3
• Polarizability: 27.685234 Å^3
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.4
• LOG S: -3.54
• Polar Surface Area: 81.25 Å^2
• Rotatable Bonds: 3