2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 316650
• Molecular Formular: C16H24FN5
• Molecular Mass: 305.3936632
• Monoisotopic Mass: 305.20157401
• SMILES: n1c(N2C[C@H]3N(CCC2)CCC3)ncc(c1N1CCCC1)F
• Canonical SMILES: Fc1cnc(nc1N1CCCC1)N1CCCN2[C@H](C1)CCC2
• InChI: InChI=1S/C16H24FN5/c17-14-11-18-16(19-15(14)21-6-1-2-7-21)22-10-4-9-20-8-3-5-13(20)12-22/h11,13H,1-10,12H2/t13-/m0/s1
• InChIKey: NZBBTEUIPRKJEJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-5-fluoro-4-(pyrrolidin-1-yl)pyrimidine
• Synonyms: (9aS)-2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.97432977
• LogD (pH = 7.4): 0.16638991
• Log P: 2.46021
• Molar Refractivity: 87.7231 cm^3
• Polarizability: 31.93362 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.79
• LOG S: -2.81
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2