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

• ChemBase ID: 409982
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: S(=O)(=O)(N1C[C@]2(C(=O)O)[C@@H](CC1)NCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CC[C@@H]2[C@@](C1)(CCCN2)C(=O)O
• InChI: InChI=1S/C16H22N2O5S/c1-23-12-5-2-3-6-13(12)24(21,22)18-10-7-14-16(11-18,15(19)20)8-4-9-17-14/h2-3,5-6,14,17H,4,7-11H2,1H3,(H,19,20)/t14-,16+/m1/s1
• InChIKey: AADCYMMGMHJIJE-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-methoxybenzenesulfonyl)-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-(2-methoxybenzenesulfonyl)-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[(2-methoxyphenyl)sulfonyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -1.8248658
• Log P: -1.8245763
• Molar Refractivity: 87.9748 cm^3
• Polarizability: 35.353794 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.7500663
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8250033

供应商提供(Chembridge)

• Log P: 1.96
• LOG S: -5.53
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 2