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

• ChemBase ID: 560008
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nn3c(c1)CNCCC3)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H25N5O2/c1-19-12-16(23-15(19)22)3-7-20(8-4-16)11-13-9-14-10-17-5-2-6-21(14)18-13/h9,17H,2-8,10-12H2,1H3
• InChIKey: IMMZQDZGRFUFIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.905175
• LogD (pH = 7.4): -1.9671391
• Log P: -0.58400536
• Molar Refractivity: 98.2703 cm^3
• Polarizability: 33.779217 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.53
• LOG S: -1.38
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 2