(1R,2R,6S,7S)-4-(1H-indole-7-carbonyl)-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 414918
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: N1(C(=O)c2c3[nH]ccc3ccc2)C[C@H]2[C@@H](C1)[C@H]1O[C@@H]2CC1
• Canonical SMILES: O=C(c1cccc2c1[nH]cc2)N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• InChI: InChI=1S/C17H18N2O2/c20-17(11-3-1-2-10-6-7-18-16(10)11)19-8-12-13(9-19)15-5-4-14(12)21-15/h1-3,6-7,12-15,18H,4-5,8-9H2/t12-,13+,14+,15-
• InChIKey: GPCJLTNIXBBOPH-PYHGIMPFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4025347
• LogD (pH = 7.4): 1.4025347
• Log P: 1.4025347
• Molar Refractivity: 79.5316 cm^3
• Polarizability: 31.605362 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.3
• LOG S: -2.83
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1