1-[(4aR,8aR)-4a-hydroxy-7-(8-methoxy-4-methylquinolin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 758710
• Molecular Formular: C22H29N3O4
• Molecular Mass: 399.48336
• Monoisotopic Mass: 399.21580642
• SMILES: n1c(N2C[C@H]3[C@@](CC2)(CCN(C3)C(=O)COC)O)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)c1cc(C)c2c(n1)c(OC)ccc2)O
• InChI: InChI=1S/C22H29N3O4/c1-15-11-19(23-21-17(15)5-4-6-18(21)29-3)24-9-7-22(27)8-10-25(13-16(22)12-24)20(26)14-28-2/h4-6,11,16,27H,7-10,12-14H2,1-3H3/t16-,22-/m1/s1
• InChIKey: CZMYLLSXHXIRDO-OPAMFIHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-(8-methoxy-4-methylquinolin-2-yl)-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-(8-methoxy-4-methylquinolin-2-yl)-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-(8-methoxy-4-methylquinolin-2-yl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -2.44
• Polar Surface Area: 75.13 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.387047
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3039637
• LogD (pH = 7.4): 1.3835403
• Log P: 1.3846585
• Molar Refractivity: 111.1718 cm^3
• Polarizability: 43.679688 Å^3
• Polar Surface Area: 75.13 Å^2
• Rotatable Bonds: 4