(1R,5S)-6-({5-[(3-fluoropyridin-2-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: 668609
• Molecular Formular: C21H28FN5
• Molecular Mass: 369.4789232
• Monoisotopic Mass: 369.23287414
• SMILES: c12n(nc(c1)CN1[C@@H]3C[C@H](C1)CCC3)CCCN(C2)Cc1ncccc1F
• Canonical SMILES: Fc1cccnc1CN1CCCn2c(C1)cc(n2)CN1C[C@H]2C[C@@H]1CCC2
• InChI: InChI=1S/C21H28FN5/c22-20-6-2-7-23-21(20)15-25-8-3-9-27-19(14-25)11-17(24-27)13-26-12-16-4-1-5-18(26)10-16/h2,6-7,11,16,18H,1,3-5,8-10,12-15H2/t16-,18+/m1/s1
• InChIKey: NGSFKVQQCDODJK-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-6-({5-[(3-fluoropyridin-2-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-[(3-fluoropyridin-2-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-fluoro-2-pyridinyl)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): -1.569244
• LogD (pH = 7.4): 1.1757789
• Log P: 2.1509235
• Molar Refractivity: 115.6016 cm^3
• Polarizability: 40.20239 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -1.78
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4