(4aS,8aR)-1-(furan-3-ylmethyl)-6-[(3-hydroxyphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 489364
• Molecular Formular: C21H26N2O4
• Molecular Mass: 370.44214
• Monoisotopic Mass: 370.18925732
• SMILES: [C@@]12([C@H](N(Cc3cocc3)CCC2)CCN(C1)Cc1cc(O)ccc1)C(=O)O
• Canonical SMILES: Oc1cccc(c1)CN1CC[C@@H]2[C@@](C1)(CCCN2Cc1cocc1)C(=O)O
• InChI: InChI=1S/C21H26N2O4/c24-18-4-1-3-16(11-18)12-22-9-5-19-21(15-22,20(25)26)7-2-8-23(19)13-17-6-10-27-14-17/h1,3-4,6,10-11,14,19,24H,2,5,7-9,12-13,15H2,(H,25,26)/t19-,21+/m1/s1
• InChIKey: JBTJIVBVSLVFEZ-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(furan-3-ylmethyl)-6-[(3-hydroxyphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-1-(furan-3-ylmethyl)-6-[(3-hydroxyphenyl)methyl]-hexahydro-2H-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-1-(3-furylmethyl)-6-(3-hydroxybenzyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0214052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8311454
• LogD (pH = 7.4): -0.3262374
• Log P: -0.18674599
• Molar Refractivity: 102.5046 cm^3
• Polarizability: 39.75481 Å^3
• Polar Surface Area: 77.15 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: -5.49
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 5