N,N-dimethyl-2-[(1S,5R)-6-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase ID: 452482
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1[nH]c2c(c(=O)c1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cc([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15-4-7-20-19(8-15)21(27)9-17(23-20)12-26-11-16-5-6-18(26)13-25(10-16)14-22(28)24(2)3/h4,7-9,16,18H,5-6,10-14H2,1-3H3,(H,23,27)/t16-,18+/m0/s1
• InChIKey: MCDLFIIMLNVWRR-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-[(1S,5R)-6-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC Traditional name: N,N-dimethyl-2-[(1S,5R)-6-[(6-methyl-4-oxo-1H-quinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• Synonyms: N,N-dimethyl-2-{(1S*,5R*)-6-[(6-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.464756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6093461
• LogD (pH = 7.4): 1.1652992
• Log P: 1.8628591
• Molar Refractivity: 114.7212 cm^3
• Polarizability: 42.73734 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.81
• Polar Surface Area: 59.65 Å^2
• Rotatable Bonds: 4