(1S,5R)-3-(2-methoxypyridine-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 341189
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)c2c(nccc2)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)c1cccnc1OC
• InChI: InChI=1S/C17H23N3O3/c1-3-9-20-13-7-6-12(16(20)21)10-19(11-13)17(22)14-5-4-8-18-15(14)23-2/h4-5,8,12-13H,3,6-7,9-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: QXBRJTRRFXPOLO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1272881
• LogD (pH = 7.4): 1.1273514
• Log P: 1.1273521
• Molar Refractivity: 86.3669 cm^3
• Polarizability: 32.98612 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.0
• LOG S: -2.37
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4