2-methyl-N-({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)propanamide

• ChemBase ID: 520852
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)c2ccc(CNC(=O)C(C)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)CNC(=O)C(C)C
• InChI: InChI=1S/C22H33N3O2/c1-4-11-24-13-18-7-10-20(24)15-25(14-18)22(27)19-8-5-17(6-9-19)12-23-21(26)16(2)3/h5-6,8-9,16,18,20H,4,7,10-15H2,1-3H3,(H,23,26)/t18-,20-/m1/s1
• InChIKey: IGOLICGAZJAWHO-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)propanamide
• IUPAC Traditional name: 2-methyl-N-({4-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}methyl)propanamide
• Synonyms: 2-methyl-N-(4-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}benzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.219973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39572915
• LogD (pH = 7.4): 1.2384832
• Log P: 2.7559116
• Molar Refractivity: 109.1925 cm^3
• Polarizability: 42.055706 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.61
• LOG S: -3.28
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6