2-benzyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 748468
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: N1(C(=O)CCC2(C1)CN(CCCn1c(ncc1)C)CCC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCCN(C2)CCCn1ccnc1C
• InChI: InChI=1S/C23H32N4O/c1-20-24-12-16-26(20)15-6-14-25-13-5-10-23(18-25)11-9-22(28)27(19-23)17-21-7-3-2-4-8-21/h2-4,7-8,12,16H,5-6,9-11,13-15,17-19H2,1H3
• InChIKey: VNMSRDWYBYFZJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-8-[3-(2-methyl-1H-imidazol-1-yl)propyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1715205
• LogD (pH = 7.4): -0.11672902
• Log P: 2.0450447
• Molar Refractivity: 112.8554 cm^3
• Polarizability: 43.6417 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -4.09
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6