3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 570431
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1nc[nH]c1)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1c[nH]cn1
• InChI: InChI=1S/C14H23N5O/c1-18-6-2-5-16-13(20)14(18)3-7-19(8-4-14)10-12-9-15-11-17-12/h9,11H,2-8,10H2,1H3,(H,15,17)(H,16,20)
• InChIKey: YWHGLHBRVDKNJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-(1H-imidazol-4-ylmethyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.503327
• LogD (pH = 7.4): -2.1616182
• Log P: -1.0842507
• Molar Refractivity: 78.2241 cm^3
• Polarizability: 30.205347 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: -1.15
• LOG S: -1.55
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 2