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

• ChemBase ID: 842424
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: C12(N(CCN(C1)CCn1cncc1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCn1ccnc1)CCN2C
• InChI: InChI=1S/C16H27N5O/c1-18-7-5-16(4-3-15(18)22)13-20(10-9-19(16)2)11-12-21-8-6-17-14-21/h6,8,14H,3-5,7,9-13H2,1-2H3
• InChIKey: QDWXWDHMQYMIAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.212818
• LogD (pH = 7.4): -2.202856
• Log P: -0.5397467
• Molar Refractivity: 87.5895 cm^3
• Polarizability: 33.80729 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.18
• LOG S: -2.58
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 3