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

• ChemBase ID: 453916
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c1(n(ccn1)CCC)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: CCCn1ccnc1CN1CCN(C2(C1)CCNC(=O)CC2)C
• InChI: InChI=1S/C17H29N5O/c1-3-9-22-10-8-18-15(22)13-21-12-11-20(2)17(14-21)5-4-16(23)19-7-6-17/h8,10H,3-7,9,11-14H2,1-2H3,(H,19,23)
• InChIKey: VFXLXBOBGBLQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.527924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.4042683
• LogD (pH = 7.4): -1.3618826
• Log P: 0.111826286
• Molar Refractivity: 91.816 cm^3
• Polarizability: 35.64533 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.11
• LOG S: -2.75
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4