[3-(1H-imidazole-5-carbonyl)-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 620828
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)c2[nH]cnc2)CC(C2(CC1)CCN(CC2)CCc1ccccc1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)CCc1ccccc1)C(=O)c1cnc[nH]1
• InChI: InChI=1S/C22H30N4O2/c27-16-19-15-26(21(28)20-14-23-17-24-20)13-9-22(19)7-11-25(12-8-22)10-6-18-4-2-1-3-5-18/h1-5,14,17,19,27H,6-13,15-16H2,(H,23,24)
• InChIKey: PCAYNGSAMJARGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazole-5-carbonyl)-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [3-(3H-imidazole-4-carbonyl)-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [3-(1H-imidazol-5-ylcarbonyl)-9-(2-phenylethyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2355385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8203297
• LogD (pH = 7.4): -1.4949763
• Log P: 0.05270143
• Molar Refractivity: 111.1218 cm^3
• Polarizability: 42.286697 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.75
• LOG S: -2.63
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5