(1S,5R)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 748304
• Molecular Formular: C21H26FN5O
• Molecular Mass: 383.4624432
• Monoisotopic Mass: 383.2121387
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C1CCN(c2nc3c(cn2)ccc(c3)F)CC1)C
• Canonical SMILES: Fc1ccc2c(c1)nc(nc2)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C21H26FN5O/c1-25-18-5-3-15(20(25)28)12-27(13-18)17-6-8-26(9-7-17)21-23-11-14-2-4-16(22)10-19(14)24-21/h2,4,10-11,15,17-18H,3,5-9,12-13H2,1H3/t15-,18+/m0/s1
• InChIKey: BRODDZHYZQPQEL-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.2551231
• LogD (pH = 7.4): 0.01981517
• Log P: 2.1390703
• Molar Refractivity: 106.3873 cm^3
• Polarizability: 41.327374 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.97
• LOG S: -3.68
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2