(1R,5S)-6-({5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azabicyclo[3.2.1]octane

• ChemBase ID: 590229
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CN2[C@@H]3C[C@H](C2)CCC3)CCC1
• Canonical SMILES: Cc1onc(c1CN1CCCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C21H31N5O/c1-15-21(16(2)27-23-15)14-24-7-4-8-26-20(13-24)10-18(22-26)12-25-11-17-5-3-6-19(25)9-17/h10,17,19H,3-9,11-14H2,1-2H3/t17-,19+/m1/s1
• InChIKey: DFVHYCLSTBINBJ-MJGOQNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-({5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-6-({5-[(dimethyl-1,2-oxazol-4-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-azabicyclo[3.2.1]octane
• Synonyms: 2-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylmethyl]-5-[(3,5-dimethyl-4-isoxazolyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.076838
• LogD (pH = 7.4): 0.831573
• Log P: 1.8398991
• Molar Refractivity: 119.2475 cm^3
• Polarizability: 40.955544 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.28
• LOG S: -1.98
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 4