3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2,8-diazaspiro[4.5]decane

• ChemBase ID: 466679
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: c12n(nc(c1)C)CCCN(C(=O)C1NCC3(C1)CCNCC3)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C)C1NCC2(C1)CCNCC2
• InChI: InChI=1S/C17H27N5O/c1-13-9-14-11-21(7-2-8-22(14)20-13)16(23)15-10-17(12-19-15)3-5-18-6-4-17/h9,15,18-19H,2-8,10-12H2,1H3
• InChIKey: VMRIWGDCTTXIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2,8-diazaspiro[4.5]decane
• IUPAC Traditional name: 3-{2-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl}-2,8-diazaspiro[4.5]decane
• Synonyms: 5-(2,8-diazaspiro[4.5]dec-3-ylcarbonyl)-2-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.2054663
• LogD (pH = 7.4): -5.94205
• Log P: -0.7615632
• Molar Refractivity: 100.6612 cm^3
• Polarizability: 34.911648 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.15
• LOG S: -2.7
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 1