3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 770188
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C17H20N2O2/c20-15-4-5-19(10-15)9-14-7-13-6-11-2-1-3-12(11)8-16(13)18-17(14)21/h6-8,15,20H,1-5,9-10H2,(H,18,21)/t15-/m0/s1
• InChIKey: ZZAPUQILWFTJEK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.785983
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1213713
• LogD (pH = 7.4): 0.6415146
• Log P: 1.6864536
• Molar Refractivity: 84.8779 cm^3
• Polarizability: 31.412872 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -2.88
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 2