2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

• ChemBase ID: 427692
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)CN2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c2c(cc(cc2)C)CCC1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N1CCCc2c1ccc(c2)C
• InChI: InChI=1S/C22H33N3O2/c1-17-5-8-21-19(12-17)4-3-9-25(21)22(26)16-23-13-18-6-7-20(15-23)24(14-18)10-11-27-2/h5,8,12,18,20H,3-4,6-7,9-11,13-16H2,1-2H3/t18-,20+/m0/s1
• InChIKey: KIAIKTGCMDRRFR-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
• Synonyms: 1-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]acetyl}-6-methyl-1,2,3,4-tetrahydroquinoline

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.547466
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.77329755
• LogD (pH = 7.4): 0.92897534
• Log P: 2.3346295
• Molar Refractivity: 109.3327 cm^3
• Polarizability: 42.470837 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.62
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 5