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

• ChemBase ID: 495143
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: N1(c2nc(C3CCCC3)ccn2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: C1CCC(C1)c1ccnc(n1)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H23N3O/c1-2-4-11(3-1)14-7-8-18-17(19-14)20-9-12-13(10-20)16-6-5-15(12)21-16/h7-8,11-13,15-16H,1-6,9-10H2/t12-,13+,15+,16-
• InChIKey: IEQCNCPIKUEEQT-UPUJQMMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6603398
• LogD (pH = 7.4): 2.6692882
• Log P: 2.6694036
• Molar Refractivity: 81.8049 cm^3
• Polarizability: 31.317093 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.82
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 2