[3-(furan-2-carbonyl)-9-[3-(1H-pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 566764
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C(=O)c2occc2)CC(C2(CC1)CCN(CC2)CCCn1nccc1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CCCn1cccn1)C(=O)c1ccco1
• InChI: InChI=1S/C21H30N4O3/c26-17-18-16-24(20(27)19-4-1-15-28-19)14-7-21(18)5-12-23(13-6-21)9-3-11-25-10-2-8-22-25/h1-2,4,8,10,15,18,26H,3,5-7,9,11-14,16-17H2
• InChIKey: CDGPPSUNHWLXJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-carbonyl)-9-[3-(1H-pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [3-(furan-2-carbonyl)-9-[3-(pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: {3-(2-furoyl)-9-[3-(1H-pyrazol-1-yl)propyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.412891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.1626022
• LogD (pH = 7.4): -2.0748768
• Log P: 0.27141255
• Molar Refractivity: 119.1706 cm^3
• Polarizability: 41.00576 Å^3
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.61
• Polar Surface Area: 74.74 Å^2
• Rotatable Bonds: 6