[(4aS,8aR)-6-[4-(propan-2-yl)benzenesulfonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 611906
• Molecular Formular: C18H28N2O3S
• Molecular Mass: 352.49152
• Monoisotopic Mass: 352.18206377
• SMILES: S(=O)(=O)(N1C[C@@]2([C@@H](CC1)NCCC2)CO)c1ccc(cc1)C(C)C
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)S(=O)(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H28N2O3S/c1-14(2)15-4-6-16(7-5-15)24(22,23)20-11-8-17-18(12-20,13-21)9-3-10-19-17/h4-7,14,17,19,21H,3,8-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: RLKNLUIQDRLKCM-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[4-(propan-2-yl)benzenesulfonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-(4-isopropylbenzenesulfonyl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[(4-isopropylphenyl)sulfonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.021589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.624406
• LogD (pH = 7.4): -0.72586274
• Log P: 1.5773358
• Molar Refractivity: 95.7599 cm^3
• Polarizability: 38.31194 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -3.07
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3