3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 417715
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CC2N(CC1)CCC2
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCN2C(C1)CCC2
• InChI: InChI=1S/C20H25N3O/c24-20-17(12-22-7-8-23-6-2-5-18(23)13-22)10-16-9-14-3-1-4-15(14)11-19(16)21-20/h9-11,18H,1-8,12-13H2,(H,21,24)
• InChIKey: JRCIKEUEFNYDNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{octahydropyrrolo[1,2-a]piperazin-2-ylmethyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-ylmethyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 3-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6910953
• LogD (pH = 7.4): 0.41176316
• Log P: 2.7410378
• Molar Refractivity: 99.2803 cm^3
• Polarizability: 37.125965 Å^3
• Polar Surface Area: 35.58 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: 2.62
• LOG S: -3.8
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2