(1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 565017
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: C(=O)(c1c([nH]cc1)C)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C21H27N3O2/c1-15-20(9-10-22-15)21(25)24-13-17-3-6-18(24)14-23(12-17)11-16-4-7-19(26-2)8-5-16/h4-5,7-10,17-18,22H,3,6,11-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KOPONXICJHZMSZ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methoxyphenyl)methyl]-6-(2-methyl-1H-pyrrole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(4-methoxybenzyl)-6-[(2-methyl-1H-pyrrol-3-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.012133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.19153033
• LogD (pH = 7.4): 1.5796854
• Log P: 2.5346913
• Molar Refractivity: 103.7856 cm^3
• Polarizability: 39.546482 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -3.09
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 4