(4aR,8aR)-2-methanesulfonyl-7-[3-(2-methoxyphenoxy)propyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 648023
• Molecular Formular: C19H30N2O5S
• Molecular Mass: 398.5169
• Monoisotopic Mass: 398.18754307
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)CCCOc1c(OC)cccc1)O)C
• Canonical SMILES: COc1ccccc1OCCCN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C19H30N2O5S/c1-25-17-6-3-4-7-18(17)26-13-5-10-20-11-8-19(22)9-12-21(27(2,23)24)15-16(19)14-20/h3-4,6-7,16,22H,5,8-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: OSQNXOWJGBXWLV-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 1.42
• LOG S: -2.31

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.385361
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9000444
• LogD (pH = 7.4): -1.132353
• Log P: -0.3988256
• Molar Refractivity: 103.9625 cm^3
• Polarizability: 41.65815 Å^3
• Polar Surface Area: 79.31 Å^2