(2R)-2-amino-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide

• ChemBase ID: 841007
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c12n(nc(c1)CNC(=O)[C@H](N)COC)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: COC[C@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)N
• InChI: InChI=1S/C17H27N5O3/c1-25-11-15(18)16(23)19-9-13-8-14-10-21(6-3-7-22(14)20-13)17(24)12-4-2-5-12/h8,12,15H,2-7,9-11,18H2,1H3,(H,19,23)/t15-/m1/s1
• InChIKey: SRKBQAVLIXOZNL-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide
• IUPAC Traditional name: (2R)-2-amino-N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-methoxypropanamide
• Synonyms: N~1~-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-O-methyl-D-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.379761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3092318
• LogD (pH = 7.4): -1.634025
• Log P: -1.1308644
• Molar Refractivity: 104.0929 cm^3
• Polarizability: 36.138027 Å^3
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.92
• LOG S: -2.27
• Polar Surface Area: 102.48 Å^2
• Rotatable Bonds: 6