4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase ID: 829123
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12c(N3CC4N(CC3)CCC4)ncnc2COc2c(C1)cccc2
• Canonical SMILES: C1CN2C(C1)CN(CC2)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H22N4O/c1-2-6-18-14(4-1)10-16-17(12-24-18)20-13-21-19(16)23-9-8-22-7-3-5-15(22)11-23/h1-2,4,6,13,15H,3,5,7-12H2
• InChIKey: BFDCIMHFSDIJOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{octahydropyrrolo[1,2-a]piperazin-2-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC Traditional name: 4-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• Synonyms: 4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2289653
• LogD (pH = 7.4): 1.4637297
• Log P: 2.831743
• Molar Refractivity: 94.9585 cm^3
• Polarizability: 35.77506 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -3.65
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1