(1S,6R)-9-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 665689
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H22N4O/c23-18(22-16-5-6-17(22)12-19-9-7-16)15-4-1-3-14(11-15)13-21-10-2-8-20-21/h1-4,8,10-11,16-17,19H,5-7,9,12-13H2/t16-,17+/m1/s1
• InChIKey: KZLNOLUQJDVIGE-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-[3-(pyrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[3-(1H-pyrazol-1-ylmethyl)benzoyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.454259
• LogD (pH = 7.4): 0.14335664
• Log P: 1.4729344
• Molar Refractivity: 100.948 cm^3
• Polarizability: 34.278965 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.83
• LOG S: -2.17
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3