[9-(1H-imidazol-4-ylmethyl)-3-(2-methylbenzoyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 864460
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C(=O)c2c(C)cccc2)CC(C2(CC1)CCN(Cc1nc[nH]c1)CC2)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1c[nH]cn1)C(=O)c1ccccc1C
• InChI: InChI=1S/C22H30N4O2/c1-17-4-2-3-5-20(17)21(28)26-11-8-22(18(13-26)15-27)6-9-25(10-7-22)14-19-12-23-16-24-19/h2-5,12,16,18,27H,6-11,13-15H2,1H3,(H,23,24)
• InChIKey: NCWRAMSTSMIBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(1H-imidazol-4-ylmethyl)-3-(2-methylbenzoyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(1H-imidazol-4-ylmethyl)-3-(2-methylbenzoyl)-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: [9-(1H-imidazol-4-ylmethyl)-3-(2-methylbenzoyl)-3,9-diazaspiro[5.5]undec-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5298687
• LogD (pH = 7.4): 0.2977129
• Log P: 1.1225216
• Molar Refractivity: 111.0083 cm^3
• Polarizability: 42.277054 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -3.08
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 4