methyl 3-(4-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1H-pyrazol-1-yl)propanoate

• ChemBase ID: 510088
• Molecular Formular: C16H24N4O3
• Molecular Mass: 320.38676
• Monoisotopic Mass: 320.18484065
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)Cc1cn(nc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1ncc(c1)CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H24N4O3/c1-18-11-14-4-3-13(7-15(18)21)20(14)10-12-8-17-19(9-12)6-5-16(22)23-2/h8-9,13-14H,3-7,10-11H2,1-2H3/t13-,14+/m1/s1
• InChIKey: RORRNUHYWJFGMV-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}pyrazol-1-yl)propanoate
• Synonyms: methyl 3-(4-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}-1H-pyrazol-1-yl)propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0519679
• LogD (pH = 7.4): -1.3241149
• Log P: -0.087395035
• Molar Refractivity: 96.3692 cm^3
• Polarizability: 33.155315 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.21
• LOG S: -2.67
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6