(4aR,8aR)-2-(1-benzofuran-5-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 693749
• Molecular Formular: C18H22N2O5S
• Molecular Mass: 378.44268
• Monoisotopic Mass: 378.12494281
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(C(=O)c3cc4c(occ4)cc3)C2)(CC1)O)C
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C18H22N2O5S/c1-26(23,24)20-8-6-18(22)5-7-19(11-15(18)12-20)17(21)14-2-3-16-13(10-14)4-9-25-16/h2-4,9-10,15,22H,5-8,11-12H2,1H3/t15-,18-/m1/s1
• InChIKey: AIIJILXXIBKUSK-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(1-benzofuran-5-carbonyl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(1-benzofuran-5-carbonyl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(1-benzofuran-5-ylcarbonyl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383641
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7049717
• LogD (pH = 7.4): -0.70497155
• Log P: -0.7049715
• Molar Refractivity: 95.8645 cm^3
• Polarizability: 38.626324 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.53
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 1