(1R,2R,6S,7S)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 610233
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: N1(C(=O)c2sc(cc2)C2OCCC2)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H23NO2S/c20-18(17-6-5-16(22-17)15-2-1-7-21-15)19-9-13-11-3-4-12(8-11)14(13)10-19/h5-6,11-15H,1-4,7-10H2/t11-,12+,13-,14+,15?
• InChIKey: LNHQKHQJIGXZOZ-RRIFHVCJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[5-(tetrahydro-2-furanyl)-2-thienyl]carbonyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8847985
• LogD (pH = 7.4): 2.8847985
• Log P: 2.8847985
• Molar Refractivity: 86.9601 cm^3
• Polarizability: 33.559998 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.55
• LOG S: -3.69
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2