1-methyl-4-(4-methyl-1H-imidazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 750384
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c1(C(=O)N2CC3(N(CC2)C)CCC(=O)NCC3)c(nc[nH]1)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C15H23N5O2/c1-11-13(18-10-17-11)14(22)20-8-7-19(2)15(9-20)4-3-12(21)16-6-5-15/h10H,3-9H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: UHXCVDLGOJZGPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-methyl-1H-imidazole-5-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-4-(5-methyl-3H-imidazole-4-carbonyl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 1-methyl-4-[(4-methyl-1H-imidazol-5-yl)carbonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.919723
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0009427
• LogD (pH = 7.4): -2.192649
• Log P: -1.6563796
• Molar Refractivity: 83.1178 cm^3
• Polarizability: 31.484056 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.33
• LOG S: -1.6
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 1