(4aS,8aR)-6-[(4-methanesulfonylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid

• ChemBase ID: 733036
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: [C@@]12(C(=O)O)CN(CC[C@H]1NCCC2)Cc1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: OC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C17H24N2O4S/c1-24(22,23)14-5-3-13(4-6-14)11-19-10-7-15-17(12-19,16(20)21)8-2-9-18-15/h3-6,15,18H,2,7-12H2,1H3,(H,20,21)/t15-,17+/m1/s1
• InChIKey: SVKTYSYTOZRTPM-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(4-methanesulfonylphenyl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylic acid
• IUPAC Traditional name: (4aS,8aR)-6-[(4-methanesulfonylphenyl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylic acid
• Synonyms: (4aS*,8aR*)-6-[4-(methylsulfonyl)benzyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.363469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3281796
• LogD (pH = 7.4): -1.9467144
• Log P: -1.9417652
• Molar Refractivity: 92.1066 cm^3
• Polarizability: 36.847847 Å^3
• Polar Surface Area: 86.71 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: 0.44
• LOG S: -4.22
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4