8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 545538
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC2(OC(=O)N(C2)CCCCCC)CC1
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C19H30N4O3/c1-4-5-6-7-10-23-14-19(26-18(23)25)8-11-22(12-9-19)17(24)16-13-15(2)20-21(16)3/h13H,4-12,14H2,1-3H3
• InChIKey: PYVFCCLMTDRSGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-(2,5-dimethylpyrazole-3-carbonyl)-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 8-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5886209
• LogD (pH = 7.4): 1.5887398
• Log P: 1.5887413
• Molar Refractivity: 110.6443 cm^3
• Polarizability: 37.92379 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.54
• LOG S: -3.16
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6