6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-sulfonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 595841
• Molecular Formular: C18H22N2O3S
• Molecular Mass: 346.44388
• Monoisotopic Mass: 346.13511357
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)c1cc2c(NC(=O)CC2)cc1
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)S(=O)(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H22N2O3S/c21-18-6-3-13-8-14(4-5-17(13)19-18)24(22,23)20-9-15-11-1-2-12(7-11)16(15)10-20/h4-5,8,11-12,15-16H,1-3,6-7,9-10H2,(H,19,21)/t11-,12+,15-,16+
• InChIKey: OFEYVMVJCZPUQO-HMEQZMJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 6-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-sulfonyl]-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 6-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylsulfonyl]-3,4-dihydro-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.106671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7968999
• LogD (pH = 7.4): 1.7968991
• Log P: 1.7968999
• Molar Refractivity: 92.7152 cm^3
• Polarizability: 36.001526 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -4.3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1