(4aS,8aR)-6-(2,3-dimethoxybenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 826112
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: [C@]12(CN(C(=O)c3c(c(OC)ccc3)OC)CC[C@H]1NCCC2)C(=O)O
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-13-6-3-5-12(15(13)25-2)16(21)20-10-7-14-18(11-20,17(22)23)8-4-9-19-14/h3,5-6,14,19H,4,7-11H2,1-2H3,(H,22,23)/t14-,18+/m1/s1
• InChIKey: PYHOYMFNHSOOSO-KDOFPFPSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(2,3-dimethoxybenzoyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-(2,3-dimethoxybenzoyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9008129
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7383249
• LogD (pH = 7.4): -1.7379222
• Log P: -1.7376395
• Molar Refractivity: 91.3585 cm^3
• Polarizability: 35.412987 Å^3
• Polar Surface Area: 88.1 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: 1.54
• LOG S: -3.06
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4