(1S,5R)-3-cyclobutanecarbonyl-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 694329
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cccn1C
• InChI: InChI=1S/C18H25N3O2/c1-19-9-3-6-16(19)18(23)21-11-13-7-8-15(21)12-20(10-13)17(22)14-4-2-5-14/h3,6,9,13-15H,2,4-5,7-8,10-12H2,1H3/t13-,15+/m0/s1
• InChIKey: VXYQIGZIRXKKIS-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(1-methyl-1H-pyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(1-methylpyrrole-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3632631
• LogD (pH = 7.4): 1.3632644
• Log P: 1.3632644
• Molar Refractivity: 88.6057 cm^3
• Polarizability: 33.766567 Å^3
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.09
• LOG S: -2.89
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 2