4-methoxy-2-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenol

• ChemBase ID: 544413
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1(C(=O)c2c(ccc(c2)OC)O)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(OC)ccc1O
• InChI: InChI=1S/C18H26N2O3/c1-3-8-19-10-13-4-5-14(19)12-20(11-13)18(22)16-9-15(23-2)6-7-17(16)21/h6-7,9,13-14,21H,3-5,8,10-12H2,1-2H3/t13-,14-/m1/s1
• InChIKey: WOGLRIADZGUFBO-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.305307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29979652
• LogD (pH = 7.4): 1.3595121
• Log P: 2.013325
• Molar Refractivity: 90.518 cm^3
• Polarizability: 34.770107 Å^3
• Polar Surface Area: 53.01 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: 2.69
• LOG S: -3.24
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4