(1S,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 689483
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(=O)c2c(cc(cc2)C)OC)C[C@H]2C(=O)N([C@@H](C1)CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C19H26N2O3/c1-4-9-21-15-7-6-14(18(21)22)11-20(12-15)19(23)16-8-5-13(2)10-17(16)24-3/h5,8,10,14-15H,4,6-7,9,11-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: ATCAGFDOIAQESF-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-methoxy-4-methylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.263988
• LogD (pH = 7.4): 2.2639885
• Log P: 2.2639885
• Molar Refractivity: 93.2515 cm^3
• Polarizability: 35.61827 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.27
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4