(4aR,8aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 359585
• Molecular Formular: C20H28N2O4S
• Molecular Mass: 392.51232
• Monoisotopic Mass: 392.17697839
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(Cc1c(c3c(o1)ccc(c3)C)C)C2)O)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C20H28N2O4S/c1-14-4-5-18-17(10-14)15(2)19(26-18)13-21-8-6-20(23)7-9-22(27(3,24)25)12-16(20)11-21/h4-5,10,16,23H,6-9,11-13H2,1-3H3/t16-,20-/m1/s1
• InChIKey: JBVXPEDEPXTCTD-OXQOHEQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8593804
• LogD (pH = 7.4): -0.08954543
• Log P: 0.8852768
• Molar Refractivity: 105.4953 cm^3
• Polarizability: 42.642704 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -2.89
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 2