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

• ChemBase ID: 651270
• Molecular Formular: C20H31N3O2
• Molecular Mass: 345.47904
• Monoisotopic Mass: 345.24162725
• SMILES: N1(C(=O)c2ccc(N(CCO)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: OCCN(c1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCC)C
• InChI: InChI=1S/C20H31N3O2/c1-3-10-22-13-16-4-7-19(22)15-23(14-16)20(25)17-5-8-18(9-6-17)21(2)11-12-24/h5-6,8-9,16,19,24H,3-4,7,10-15H2,1-2H3/t16-,19-/m1/s1
• InChIKey: YKTZZBQNVLHPFA-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.579821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1957676
• LogD (pH = 7.4): 0.41501218
• Log P: 1.9857162
• Molar Refractivity: 102.7948 cm^3
• Polarizability: 38.925716 Å^3
• Polar Surface Area: 47.02 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: 1.87
• LOG S: -3.32
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 6