8-(2,3-dimethyl-1H-indole-7-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 705562
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC2N(CC1)CCNC2=O)C)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-12(2)20-16-13(11)4-3-5-14(16)18(24)22-9-8-21-7-6-19-17(23)15(21)10-22/h3-5,15,20H,6-10H2,1-2H3,(H,19,23)
• InChIKey: JDGXZYBXIZRINZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,3-dimethyl-1H-indole-7-carbonyl)-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-(2,3-dimethyl-1H-indole-7-carbonyl)-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.951529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.78247505
• LogD (pH = 7.4): 0.8641037
• Log P: 0.86525065
• Molar Refractivity: 92.8371 cm^3
• Polarizability: 36.059334 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.93
• LOG S: -3.23
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1