N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 447812
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3c(OC)cccc3)CC2)CC1
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccn(n1)C
• InChI: InChI=1S/C22H30N4O3/c1-25-12-8-19(24-25)21(27)23-15-18-7-9-22(29-18)10-13-26(14-11-22)16-17-5-3-4-6-20(17)28-2/h3-6,8,12,18H,7,9-11,13-16H2,1-2H3,(H,23,27)
• InChIKey: TWBMNUFEJSWISN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-({8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methylpyrazole-3-carboxamide
• Synonyms: N-{[8-(2-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1499002
• LogD (pH = 7.4): 0.5833349
• Log P: 1.7972382
• Molar Refractivity: 123.2357 cm^3
• Polarizability: 43.033524 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -4.88
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5