2-[3-(1H-imidazol-1-yl)propyl]-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 564885
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCC2(CN1CCCn1ccnc1)CCN(CC2)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H30N4O2/c1-19-5-2-3-6-20(19)22(29)26-14-9-23(10-15-26)8-7-21(28)27(17-23)13-4-12-25-16-11-24-18-25/h2-3,5-6,11,16,18H,4,7-10,12-15,17H2,1H3
• InChIKey: PWCUSULBYSLUTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-1-yl)propyl]-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(imidazol-1-yl)propyl]-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-9-(2-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1032531
• LogD (pH = 7.4): 1.5674244
• Log P: 1.6360897
• Molar Refractivity: 113.939 cm^3
• Polarizability: 43.184746 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.19
• LOG S: -3.09
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5