5,6,7-trimethoxy-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 573381
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c12c(c(c(cc1NC(=O)CC2[C@@H]1CC[C@H](N)CC1)OC)OC)OC
• Canonical SMILES: COc1c2c(NC(=O)CC2[C@@H]2CC[C@@H](CC2)N)cc(c1OC)OC
• InChI: InChI=1S/C18H26N2O4/c1-22-14-9-13-16(18(24-3)17(14)23-2)12(8-15(21)20-13)10-4-6-11(19)7-5-10/h9-12H,4-8,19H2,1-3H3,(H,20,21)/t10-,11+,12?
• InChIKey: PBQPBNMOJJZCNT-FOSCPWQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6,7-trimethoxy-4-[(1s,4s)-4-aminocyclohexyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 5,6,7-trimethoxy-4-[(1s,4s)-4-aminocyclohexyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: rac-4-(cis-4-aminocyclohexyl)-5,6,7-trimethoxy-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.560187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5893528
• LogD (pH = 7.4): -1.3042889
• Log P: 1.4385917
• Molar Refractivity: 92.6015 cm^3
• Polarizability: 35.73408 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -2.68
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 4