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

• ChemBase ID: 449075
• Molecular Formular: C18H26N8O2
• Molecular Mass: 386.45144
• Monoisotopic Mass: 386.21787211
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2c[nH]nc2n2cnnn2)CCC1=O
• InChI: InChI=1S/C18H26N8O2/c1-2-3-8-24-11-18(7-5-15(24)27)6-4-9-25(12-18)17(28)14-10-19-21-16(14)26-13-20-22-23-26/h10,13H,2-9,11-12H2,1H3,(H,19,21)
• InChIKey: WJMWIHKUJPSBCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-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-butyl-8-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-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): 0.57163674
• LogD (pH = 7.4): 0.5716526
• Log P: 0.5716539
• Molar Refractivity: 106.7473 cm^3
• Polarizability: 38.435898 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.25
• LOG S: -3.11
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 5