1,9-dimethyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 348166
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C21H29N5O/c1-24-11-10-21(9-8-19(24)27)16-26(13-12-25(21)2)15-18-14-22-23-20(18)17-6-4-3-5-7-17/h3-7,14H,8-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: ZCAJKSFVIDWLNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,9-dimethyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1,9-dimethyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1,9-dimethyl-4-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.616233
• LogD (pH = 7.4): -0.045661137
• Log P: 1.6150591
• Molar Refractivity: 108.7132 cm^3
• Polarizability: 43.007286 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -2.98
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 3