2-cyclopropyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 723424
• Molecular Formular: C17H22N8O2
• Molecular Mass: 370.40898
• Monoisotopic Mass: 370.18657198
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC2(CN(C(=O)CC2)C2CC2)CCC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C17H22N8O2/c26-14-4-6-17(10-24(14)12-2-3-12)5-1-7-23(9-17)16(27)13-8-18-20-15(13)25-11-19-21-22-25/h8,11-12H,1-7,9-10H2,(H,18,20)
• InChIKey: POVKNDPKQNDSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-8-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-8-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.995032
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.28669772
• LogD (pH = 7.4): -0.28668186
• Log P: -0.28668055
• Molar Refractivity: 100.0849 cm^3
• Polarizability: 35.898922 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.48
• LOG S: -1.95
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3