2-(2-hydroxyethyl)-8-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 498480
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c1(n(ccn1)C(C)C)CN1CC2(CN(C(=O)CC2)CCO)CCC1
• Canonical SMILES: OCCN1CC2(CCCN(C2)Cc2nccn2C(C)C)CCC1=O
• InChI: InChI=1S/C18H30N4O2/c1-15(2)22-9-7-19-16(22)12-20-8-3-5-18(13-20)6-4-17(24)21(14-18)10-11-23/h7,9,15,23H,3-6,8,10-14H2,1-2H3
• InChIKey: QAVURFOMDKAHPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-8-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-8-[(1-isopropylimidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-8-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574227
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5567701
• LogD (pH = 7.4): -0.06926863
• Log P: 0.21674685
• Molar Refractivity: 94.247 cm^3
• Polarizability: 36.58583 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.23
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5