(1R,5R)-6-methyl-3-[3-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 710140
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: N1(C(=O)c2cc(n3cccc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)n1cccc1
• InChI: InChI=1S/C19H23N3O/c1-20-12-15-7-8-18(20)14-22(13-15)19(23)16-5-4-6-17(11-16)21-9-2-3-10-21/h2-6,9-11,15,18H,7-8,12-14H2,1H3/t15-,18-/m1/s1
• InChIKey: UDYYABSTUREETR-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-methyl-3-[3-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-methyl-3-[3-(pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-methyl-3-[3-(1H-pyrrol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13299547
• LogD (pH = 7.4): 1.6330513
• Log P: 2.6499627
• Molar Refractivity: 102.5537 cm^3
• Polarizability: 35.959866 Å^3
• Polar Surface Area: 28.48 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: 2.01
• LOG S: -3.17
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2