(1S,6R)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 758811
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C(=O)C[C@@H]2N[C@H](C1)CC2)CC(=O)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCn1cccn1)CN1C[C@@H]2CC[C@H](CC1=O)N2
• InChI: InChI=1S/C19H29N5O2/c25-18-12-16-2-3-17(21-16)13-23(18)14-19(26)22-9-4-15(5-10-22)6-11-24-8-1-7-20-24/h1,7-8,15-17,21H,2-6,9-14H2/t16-,17+/m1/s1
• InChIKey: BZLTVWHVGDWTDR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-3-(2-oxo-2-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-3-(2-oxo-2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.476627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5100853
• LogD (pH = 7.4): -2.6893184
• Log P: -0.3003152
• Molar Refractivity: 109.626 cm^3
• Polarizability: 38.298527 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: -2.14
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5