(1R,2R,6S,7S)-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 313678
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C[C@H]2[C@H]([C@@H]3C[C@H]2CC3)C1)Cc1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)CN1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H23N3O/c1-20-10-16-17-5-11(6-18-16)7-19-8-14-12-2-3-13(4-12)15(14)9-19/h5-6,12-15H,2-4,7-10H2,1H3/t12-,13+,14-,15+
• InChIKey: KLOLWRUSZHFMBJ-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7844896
• LogD (pH = 7.4): -0.13376456
• Log P: 1.4892406
• Molar Refractivity: 78.9208 cm^3
• Polarizability: 30.661596 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -1.18
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 4