1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase ID: 650015
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: N1(C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1)C(=O)CCc1cnccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)CCc1cccnc1
• InChI: InChI=1S/C17H22N2O/c20-17(6-3-12-2-1-7-18-9-12)19-10-15-13-4-5-14(8-13)16(15)11-19/h1-2,7,9,13-16H,3-6,8,10-11H2/t13-,14+,15-,16+
• InChIKey: JSYVAZCQJUOBNM-GEEKYZPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decan-4-yl]-3-(pyridin-3-yl)propan-1-one
• Synonyms: (1R*,2R*,6S*,7S*)-4-[3-(3-pyridinyl)propanoyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6132863
• LogD (pH = 7.4): 1.7038758
• Log P: 1.705198
• Molar Refractivity: 78.0033 cm^3
• Polarizability: 30.548145 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.3
• LOG S: -1.84
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3