(1S,6R)-9-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 833722
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)Cc1ccc(OCC(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H27N3O4/c24-19-11-16-3-4-17(12-21-19)23(16)13-15-1-5-18(6-2-15)27-14-20(25)22-7-9-26-10-8-22/h1-2,5-6,16-17H,3-4,7-14H2,(H,21,24)/t16-,17+/m1/s1
• InChIKey: VTJAEHJAXCAAJW-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-({4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}methyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.0261774
• LogD (pH = 7.4): -1.404944
• Log P: 0.14239985
• Molar Refractivity: 100.2539 cm^3
• Polarizability: 39.257908 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.66
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 5