(1R,3R,5S)-3-(4-methoxyphenyl)-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-8-azabicyclo[3.2.1]octane

• ChemBase ID: 434923
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1([C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC)Cc1nc(ncc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C22H29N3O/c1-15(2)22-23-11-10-18(24-22)14-25-19-6-7-20(25)13-17(12-19)16-4-8-21(26-3)9-5-16/h4-5,8-11,15,17,19-20H,6-7,12-14H2,1-3H3/t17-,19+,20-
• InChIKey: KAALYLYTQXRJCL-FNLKRUPLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3R,5S)-3-(4-methoxyphenyl)-8-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,3R,5S)-8-[(2-isopropylpyrimidin-4-yl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane
• Synonyms: (3-endo)-8-[(2-isopropyl-4-pyrimidinyl)methyl]-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.862261
• LogD (pH = 7.4): 3.6437697
• Log P: 4.3922467
• Molar Refractivity: 104.6988 cm^3
• Polarizability: 40.83259 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.78
• LOG S: -3.13
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5