5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]isoquinoline

• ChemBase ID: 865552
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cccc2c1ccnc2)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C22H27N3O/c26-22(21-6-2-5-18-11-23-10-9-20(18)21)25-14-17-7-8-19(15-25)24(13-17)12-16-3-1-4-16/h2,5-6,9-11,16-17,19H,1,3-4,7-8,12-15H2/t17-,19-/m1/s1
• InChIKey: ISZBCGQKBRIYIT-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]isoquinoline
• IUPAC Traditional name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]isoquinoline
• Synonyms: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.68445534
• LogD (pH = 7.4): 0.694439
• Log P: 2.6853943
• Molar Refractivity: 103.6376 cm^3
• Polarizability: 41.2444 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -3.75
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3