2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 614865
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: n1(c(=O)c2c(cc1)c(c(cc2)OC)OC)CC(=O)N1C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC(=O)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C20H25N3O4/c1-26-17-6-5-16-15(19(17)27-2)8-10-23(20(16)25)12-18(24)22-9-7-13-3-4-14(11-22)21-13/h5-6,8,10,13-14,21H,3-4,7,9,11-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: KNJXXGVBAKHYHD-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxy-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 2-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1-one
• Synonyms: 2-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-3-yl]-2-oxoethyl}-5,6-dimethoxyisoquinolin-1(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8360088
• LogD (pH = 7.4): -2.5304513
• Log P: 0.40031907
• Molar Refractivity: 101.4613 cm^3
• Polarizability: 38.860115 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.57
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 4