(1S,6R)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 603912
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: N1(Cc2cnc(nc2)COC)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: COCc1ncc(cn1)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C14H22N4O/c1-19-10-14-15-6-11(7-16-14)8-18-5-4-12-2-3-13(9-18)17-12/h6-7,12-13,17H,2-5,8-10H2,1H3/t12-,13+/m1/s1
• InChIKey: IXNIQPRPZLQONM-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.3311548
• LogD (pH = 7.4): -2.9240422
• Log P: 0.24606961
• Molar Refractivity: 74.845 cm^3
• Polarizability: 29.23403 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: 0.31
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4