8-(4-chloro-1-methyl-1H-indole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 559908
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC2N(CC1)CCNC2=O
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-20-13-4-2-3-12(18)11(13)9-14(20)17(24)22-8-7-21-6-5-19-16(23)15(21)10-22/h2-4,9,15H,5-8,10H2,1H3,(H,19,23)
• InChIKey: SPDPBSZTNBYAEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-chloro-1-methyl-1H-indole-2-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(4-chloro-1-methylindole-2-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346858
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.84216887
• LogD (pH = 7.4): 0.89921063
• Log P: 0.8999898
• Molar Refractivity: 92.2252 cm^3
• Polarizability: 36.185913 Å^3
• Polar Surface Area: 57.58 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: -0.4
• LOG S: -2.7
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 1