(1R,3S,5S)-8-(7-methoxy-4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase ID: 387925
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nc2c(c(n1)C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C17H21N3O2/c1-10-15-6-5-14(22-2)9-16(15)19-17(18-10)20-11-3-4-12(20)8-13(21)7-11/h5-6,9,11-13,21H,3-4,7-8H2,1-2H3/t11-,12+,13+
• InChIKey: QCNFHPNEUAMDPN-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-8-(7-methoxy-4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC Traditional name: (1R,3S,5S)-8-(7-methoxy-4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
• Synonyms: (3-endo)-8-(7-methoxy-4-methylquinazolin-2-yl)-8-azabicyclo[3.2.1]octan-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159085
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8689512
• LogD (pH = 7.4): 2.0265408
• Log P: 2.0289826
• Molar Refractivity: 84.8355 cm^3
• Polarizability: 33.51443 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.05
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 2