7-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine

• ChemBase ID: 332706
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c12c(N3C[C@H]4N(CCC3)CCC4)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc(N2CCCN3[C@H](C2)CCC3)c2c(n1)oc(n2)C
• InChI: InChI=1S/C15H21N5O/c1-10-16-14(13-15(17-10)21-11(2)18-13)20-8-4-7-19-6-3-5-12(19)9-20/h12H,3-9H2,1-2H3/t12-/m0/s1
• InChIKey: YIAJYAPKMUSMBF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
• IUPAC Traditional name: 7-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-2,5-dimethyl-[1,3]oxazolo[5,4-d]pyrimidine
• Synonyms: (9aS)-2-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8215595
• LogD (pH = 7.4): -0.80332404
• Log P: 1.7641382
• Molar Refractivity: 81.2739 cm^3
• Polarizability: 30.85539 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.14
• LOG S: -2.7
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 1