(1R,2R,6S,7S)-4-(2,3-dihydro-1H-isoindole-1-carbonyl)-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 716736
• Molecular Formular: C18H22N2O
• Molecular Mass: 282.38008
• Monoisotopic Mass: 282.17321333
• SMILES: N1(C(=O)C2NCc3c2cccc3)C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: O=C(C1NCc2c1cccc2)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H22N2O/c21-18(17-14-4-2-1-3-13(14)8-19-17)20-9-15-11-5-6-12(7-11)16(15)10-20/h1-4,11-12,15-17,19H,5-10H2/t11-,12+,15-,16+,17?
• InChIKey: LTZLDTQNXJLHEY-WBQAGZKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-(2,3-dihydro-1H-isoindole-1-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(2,3-dihydro-1H-isoindole-1-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-(2,3-dihydro-1H-isoindol-1-ylcarbonyl)-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.61438674
• LogD (pH = 7.4): 1.1194626
• Log P: 1.8400692
• Molar Refractivity: 81.8841 cm^3
• Polarizability: 32.241695 Å^3
• Polar Surface Area: 32.34 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 1
• Log P: 2.14
• LOG S: -3.09
• Polar Surface Area: 32.34 Å^2