8-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 597959
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c12n(nc(c1)CN1CCC3(OC(=O)NC3)CC1)CCCN(C2)Cc1occc1
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1nn2c(c1)CN(CCC2)Cc1ccco1
• InChI: InChI=1S/C20H27N5O3/c26-19-21-15-20(28-19)4-8-23(9-5-20)12-16-11-17-13-24(6-2-7-25(17)22-16)14-18-3-1-10-27-18/h1,3,10-11H,2,4-9,12-15H2,(H,21,26)
• InChIKey: DVUZECCORQXYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[5-(furan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[5-(furan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-{[5-(2-furylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.642124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5083332
• LogD (pH = 7.4): 0.0461302
• Log P: 0.3600863
• Molar Refractivity: 115.6718 cm^3
• Polarizability: 40.245613 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.54
• LOG S: -1.46
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 4