(1R,2R,6S,7S)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 666331
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: C1C[C@H]2O[C@@H]1[C@H]1[C@@H]2CN(C1)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H15N5O/c1-2-10-8-4-18(3-7(8)9(1)19-10)13-11-12(15-5-14-11)16-6-17-13/h5-10H,1-4H2,(H,14,15,16,17)/t7-,8+,9+,10-
• InChIKey: IKEPSCDAKBNZDP-FIRGSJFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(9H-purin-6-yl)-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32745442
• LogD (pH = 7.4): 0.43369222
• Log P: 0.4384916
• Molar Refractivity: 69.8428 cm^3
• Polarizability: 26.596483 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -1.76
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1