N,N-dimethyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 593161
• Molecular Formular: C19H32N6O
• Molecular Mass: 360.49698
• Monoisotopic Mass: 360.26375967
• SMILES: c12n(nc(c1)CN1C[C@@H]3N([C@H](CC1)CC3)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)Cc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C19H32N6O/c1-21(2)19(26)24-8-4-9-25-18(14-24)11-15(20-25)12-23-10-7-16-5-6-17(13-23)22(16)3/h11,16-17H,4-10,12-14H2,1-3H3/t16-,17+/m0/s1
• InChIKey: GBDBJQZYADICIK-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4555175
• LogD (pH = 7.4): -2.1458983
• Log P: -0.053080924
• Molar Refractivity: 114.8367 cm^3
• Polarizability: 39.808376 Å^3
• Polar Surface Area: 47.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.01
• LOG S: -3.13
• Polar Surface Area: 47.85 Å^2
• Rotatable Bonds: 2