4-(1H-imidazol-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 662241
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: C12(N(CCN(C1)Cc1ncc[nH]1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1[nH]ccn1
• InChI: InChI=1S/C14H23N5O/c1-18-8-9-19(10-12-15-6-7-16-12)11-14(18)3-2-13(20)17-5-4-14/h6-7H,2-5,8-11H2,1H3,(H,15,16)(H,17,20)
• InChIKey: YJUFZLVYSMEDKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-(1H-imidazol-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-(1H-imidazol-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614049
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.597771
• LogD (pH = 7.4): -2.4738722
• Log P: -0.9911801
• Molar Refractivity: 77.6467 cm^3
• Polarizability: 30.206131 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.41
• LOG S: -1.33
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2