N-({8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 347719
• Molecular Formular: C23H32N4O4
• Molecular Mass: 428.52458
• Monoisotopic Mass: 428.24235552
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1OC2(CCN(Cc3c(c(OC)ccc3)O)CC2)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCC2(CC1)CCC(O2)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C23H32N4O4/c1-16-13-19(26(2)25-16)22(29)24-14-18-7-8-23(31-18)9-11-27(12-10-23)15-17-5-4-6-20(30-3)21(17)28/h4-6,13,18,28H,7-12,14-15H2,1-3H3,(H,24,29)
• InChIKey: PVKLVODKMPDDLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({8-[(2-hydroxy-3-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: N-{[8-(2-hydroxy-3-methoxybenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.667874
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.116837
• LogD (pH = 7.4): -0.62346697
• Log P: 0.44399452
• Molar Refractivity: 130.0576 cm^3
• Polarizability: 45.413918 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.39
• LOG S: -5.03
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 5