8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one

• ChemBase ID: 731424
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c12c(c(C(=O)N3CC4N(CC3)CCNC4=O)c3c(n1)CCC3)c(no2)C
• Canonical SMILES: O=C1NCCN2C1CN(CC2)C(=O)c1c2CCCc2nc2c1c(C)no2
• InChI: InChI=1S/C18H21N5O3/c1-10-14-15(11-3-2-4-12(11)20-17(14)26-21-10)18(25)23-8-7-22-6-5-19-16(24)13(22)9-23/h13H,2-9H2,1H3,(H,19,24)
• InChIKey: VKPBEZNHRKQSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-octahydro-1H-pyrazino[1,2-a]piperazin-1-one
• IUPAC Traditional name: 8-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-hexahydro-2H-pyrazino[1,2-a]piperazin-1-one
• Synonyms: 8-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]hexahydro-2H-pyrazino[1,2-a]pyrazin-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.654707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46777982
• LogD (pH = 7.4): -0.40122813
• Log P: -0.4003095
• Molar Refractivity: 94.174 cm^3
• Polarizability: 35.74678 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.8
• LOG S: -2.48
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 1