7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]

• ChemBase ID: 506823
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c12C3(Cc4c(CC3)ccc(c4)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc2c(c1)CC1(CC2)NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H19N3O/c1-20-13-3-2-11-4-6-16(9-12(11)8-13)15-14(5-7-19-16)17-10-18-15/h2-3,8,10,19H,4-7,9H2,1H3,(H,17,18)
• InChIKey: WHEASAASSFRGGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]
• IUPAC Traditional name: 7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]
• Synonyms: 7'-methoxy-1,3',4',5,6,7-hexahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,2'-naphthalene]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.957099
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.73440814
• LogD (pH = 7.4): 0.81472176
• Log P: 1.8536191
• Molar Refractivity: 78.4875 cm^3
• Polarizability: 30.133116 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -1.41
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 1