(1S,5R)-3-(5-amino-1H-pyrazole-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 631803
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CC2CCC2)cc([nH]n1)N
• Canonical SMILES: Nc1[nH]nc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C16H23N5O2/c17-14-6-13(18-19-14)16(23)20-8-11-4-5-12(9-20)21(15(11)22)7-10-2-1-3-10/h6,10-12H,1-5,7-9H2,(H3,17,18,19)/t11-,12+/m0/s1
• InChIKey: YRAUBHLJDBLFKV-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-amino-1H-pyrazole-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-amino-1H-pyrazole-3-carbonyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(5-amino-1H-pyrazol-3-yl)carbonyl]-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.657284
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.20438485
• LogD (pH = 7.4): 0.20421825
• Log P: 0.2044533
• Molar Refractivity: 86.2866 cm^3
• Polarizability: 32.293636 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.79
• LOG S: -2.15
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 3