1-[4-(pyrrolidin-1-yl)pentanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 560934
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)CCC(N1CCCC1)C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)Nc1ccccc1NC2=O)CCC(N1CCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16(24-12-4-5-13-24)8-9-19(26)25-14-10-21(11-15-25)20(27)22-17-6-2-3-7-18(17)23-21/h2-3,6-7,16,23H,4-5,8-15H2,1H3,(H,22,27)
• InChIKey: JZKMEKQFFIOWDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyrrolidin-1-yl)pentanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-[4-(pyrrolidin-1-yl)pentanoyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[4-(1-pyrrolidinyl)pentanoyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.72

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.974018
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.330422
• LogD (pH = 7.4): -1.2589554
• Log P: 1.1064559
• Molar Refractivity: 109.161 cm^3
• Polarizability: 40.838017 Å^3
• Polar Surface Area: 64.68 Å^2