7-methyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 772313
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1n(ccn1)CCC)CC2
• Canonical SMILES: CCCn1ccnc1CN1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C17H29N5O/c1-3-9-22-13-8-18-15(22)14-21-11-5-17(6-12-21)16(23)19-7-4-10-20(17)2/h8,13H,3-7,9-12,14H2,1-2H3,(H,19,23)
• InChIKey: NIUDMPHFUQAREK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 7-methyl-3-[(1-propylimidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 7-methyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.161776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3253381
• LogD (pH = 7.4): -1.0818602
• Log P: 0.01045026
• Molar Refractivity: 92.2426 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: 0.65
• LOG S: -2.08
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4