(1S,9R)-11-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 615893
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: n12c([C@@H]3CN(Cc4c(=O)[nH]c5c(c4)cc(cc5)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H23N3O2/c1-14-5-6-19-16(7-14)9-18(22(27)23-19)13-24-10-15-8-17(12-24)20-3-2-4-21(26)25(20)11-15/h2-7,9,15,17H,8,10-13H2,1H3,(H,23,27)
• InChIKey: XRLSFHVUYJQEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,5R)-3-[(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2922447
• LogD (pH = 7.4): 0.35076043
• Log P: 1.8471144
• Molar Refractivity: 110.4139 cm^3
• Polarizability: 40.079945 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.41
• LOG S: -3.89
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 2