2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase ID: 549089
• Molecular Formular: C15H21F3N4
• Molecular Mass: 314.3492496
• Monoisotopic Mass: 314.17183135
• SMILES: c1(N2C[C@H]3N(CCC2)CCC3)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCCN2[C@H](C1)CCC2)(F)F
• InChI: InChI=1S/C15H21F3N4/c16-15(17,18)6-4-12-5-7-19-14(20-12)22-10-2-9-21-8-1-3-13(21)11-22/h5,7,13H,1-4,6,8-11H2/t13-/m0/s1
• InChIKey: AVBJDZULXUTYFQ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC Traditional name: 2-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• Synonyms: (9aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.76704055
• LogD (pH = 7.4): 0.27303407
• Log P: 2.6758454
• Molar Refractivity: 79.8263 cm^3
• Polarizability: 29.187683 Å^3
• Polar Surface Area: 32.26 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: 3.0
• LOG S: -3.05
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3