(1S,5R)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 569648
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1nc2c(OC)cccc2cc1)CC1CCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C23H29N3O2/c1-28-21-7-3-6-17-8-10-19(24-22(17)21)14-25-13-18-9-11-20(15-25)26(23(18)27)12-16-4-2-5-16/h3,6-8,10,16,18,20H,2,4-5,9,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: IXEPMJGCAKRTGT-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(8-methoxyquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5175158
• LogD (pH = 7.4): 2.8470562
• Log P: 2.9789135
• Molar Refractivity: 108.5507 cm^3
• Polarizability: 43.967182 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -4.24
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5