4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 341793
• Molecular Formular: C15H26N6O
• Molecular Mass: 306.40654
• Monoisotopic Mass: 306.21680948
• SMILES: c1(nc(nn1C)C)CN1CC2(N(CC1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1nc(nn1C)C
• InChI: InChI=1S/C15H26N6O/c1-12-17-13(20(3)18-12)10-21-9-8-19(2)15(11-21)5-4-14(22)16-7-6-15/h4-11H2,1-3H3,(H,16,22)
• InChIKey: NHAANTJNKLGHOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 4-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 4-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.55
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: -1.4

JChem

• Molar Refractivity: 97.3938 cm^3
• Polarizability: 32.851555 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.282645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.827601
• LogD (pH = 7.4): -2.1046119
• Log P: -0.6908051