(4aR,8aR)-2-methanesulfonyl-7-(4-phenoxybutyl)-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 647670
• Molecular Formular: C19H30N2O4S
• Molecular Mass: 382.5175
• Monoisotopic Mass: 382.19262845
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCCCOc1ccccc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)CCCCOc1ccccc1
• InChI: InChI=1S/C19H30N2O4S/c1-26(23,24)21-13-10-19(22)9-12-20(15-17(19)16-21)11-5-6-14-25-18-7-3-2-4-8-18/h2-4,7-8,17,22H,5-6,9-16H2,1H3/t17-,19-/m1/s1
• InChIKey: KGHQPHOENIPWGF-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-methanesulfonyl-7-(4-phenoxybutyl)-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-methanesulfonyl-7-(4-phenoxybutyl)-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(methylsulfonyl)-7-(4-phenoxybutyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385362
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.6103203
• LogD (pH = 7.4): -0.86146724
• Log P: 0.27620837
• Molar Refractivity: 102.1439 cm^3
• Polarizability: 40.958027 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.99
• LOG S: -2.68
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6