6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 445654
• Molecular Formular: C27H38N4O
• Molecular Mass: 434.61682
• Monoisotopic Mass: 434.30456186
• SMILES: C12(C(C1)C(=O)NCC1(c3ccccc3)CCCC1)CCN(Cc1c(nn(c1)CC)C)CC2
• Canonical SMILES: CCn1nc(c(c1)CN1CCC2(CC1)CC2C(=O)NCC1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C27H38N4O/c1-3-31-19-22(21(2)29-31)18-30-15-13-26(14-16-30)17-24(26)25(32)28-20-27(11-7-8-12-27)23-9-5-4-6-10-23/h4-6,9-10,19,24H,3,7-8,11-18,20H2,1-2H3,(H,28,32)
• InChIKey: XFHNBPSMKVDRNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-[(1-phenylcyclopentyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.618895
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9288478
• LogD (pH = 7.4): 2.7018342
• Log P: 3.6253846
• Molar Refractivity: 140.8036 cm^3
• Polarizability: 50.2728 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -5.19
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6