[9-(1H-imidazol-2-ylmethyl)-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl]methanol

• ChemBase ID: 507530
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: n1c(occ1CN1CC(C2(CC1)CCN(Cc1ncc[nH]1)CC2)CO)C(C)C
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)Cc1ncc[nH]1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C21H33N5O2/c1-16(2)20-24-18(15-28-20)12-26-10-5-21(17(11-26)14-27)3-8-25(9-4-21)13-19-22-6-7-23-19/h6-7,15-17,27H,3-5,8-14H2,1-2H3,(H,22,23)
• InChIKey: SRRCNEBDZVXFDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [9-(1H-imidazol-2-ylmethyl)-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• IUPAC Traditional name: [9-(1H-imidazol-2-ylmethyl)-3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3,9-diazaspiro[5.5]undecan-1-yl]methanol
• Synonyms: {9-(1H-imidazol-2-ylmethyl)-3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.7510343
• LogD (pH = 7.4): -0.32734615
• Log P: 0.63414925
• Molar Refractivity: 109.3165 cm^3
• Polarizability: 42.476017 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.06
• LOG S: -0.97
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 6